messages listlengths 1 20 | tools listlengths 4 4 | data_source stringclasses 1
value | reward_model dict | extra_info dict | agent_name stringclasses 1
value | smiles stringlengths 1 951 ⌀ |
|---|---|---|---|---|---|---|
[
{
"content": "Please analyze the following molecule and propose a repaired molecule.\n\nYour goal is to find the best verified molecule that is feasible, \nsafer than the original molecule, and structurally similar to it.\n\nWhen calling a tool, the content inside <tool_call>...</tool_call> \nmust be a valid JS... | [
{
"function": {
"description": "Predict molecule safety score from SMILES.",
"name": "predict_toxicity",
"parameters": {
"additionalProperties": false,
"properties": {
"candidate_smiles": null,
"endpoint": {
"description": "Optional toxicity endp... | tox_rl_train | {
"ground_truth": "O=C(/C=C/c1ccccc1)/C=C/c1ccccc1"
} | {
"index": 0,
"input": "Please analyze the toxicity of the following molecule and propose a repaired molecule. Reason step by step, and you may use tools to assist your reasoning.\n\nAt the end, provide the final answer in the following format:\n<desc>...</desc>\n<repair>...</repair>\n\nHere, <desc> should describe... | tool_agent | O=C(/C=C/c1ccccc1)/C=C/c1ccccc1 |
[
{
"content": "Please analyze the following molecule and propose a repaired molecule.\n\nYour goal is to find the best verified molecule that is feasible, \nsafer than the original molecule, and structurally similar to it.\n\nWhen calling a tool, the content inside <tool_call>...</tool_call> \nmust be a valid JS... | [
{
"function": {
"description": "Predict molecule safety score from SMILES.",
"name": "predict_toxicity",
"parameters": {
"additionalProperties": false,
"properties": {
"candidate_smiles": null,
"endpoint": {
"description": "Optional toxicity endp... | tox_rl_train | {
"ground_truth": "C.C.[Al+].[CH3-].[Cl-].[Ti+3].c1cc[cH-]c1.c1cc[cH-]c1"
} | {
"index": 1,
"input": "Please analyze the toxicity of the following molecule and propose a repaired molecule. Reason step by step, and you may use tools to assist your reasoning.\n\nAt the end, provide the final answer in the following format:\n<desc>...</desc>\n<repair>...</repair>\n\nHere, <desc> should describe... | tool_agent | C.C.[Al+].[CH3-].[Cl-].[Ti+3].c1cc[cH-]c1.c1cc[cH-]c1 |
[
{
"content": "Please analyze the following molecule and propose a repaired molecule.\n\nYour goal is to find the best verified molecule that is feasible, \nsafer than the original molecule, and structurally similar to it.\n\nWhen calling a tool, the content inside <tool_call>...</tool_call> \nmust be a valid JS... | [
{
"function": {
"description": "Predict molecule safety score from SMILES.",
"name": "predict_toxicity",
"parameters": {
"additionalProperties": false,
"properties": {
"candidate_smiles": null,
"endpoint": {
"description": "Optional toxicity endp... | tox_rl_train | {
"ground_truth": "CC(C)C[AlH]CC(C)C"
} | {
"index": 2,
"input": "Please analyze the toxicity of the following molecule and propose a repaired molecule. Reason step by step, and you may use tools to assist your reasoning.\n\nAt the end, provide the final answer in the following format:\n<desc>...</desc>\n<repair>...</repair>\n\nHere, <desc> should describe... | tool_agent | CC(C)C[AlH]CC(C)C |
[
{
"content": "Please analyze the following molecule and propose a repaired molecule.\n\nYour goal is to find the best verified molecule that is feasible, \nsafer than the original molecule, and structurally similar to it.\n\nWhen calling a tool, the content inside <tool_call>...</tool_call> \nmust be a valid JS... | [
{
"function": {
"description": "Predict molecule safety score from SMILES.",
"name": "predict_toxicity",
"parameters": {
"additionalProperties": false,
"properties": {
"candidate_smiles": null,
"endpoint": {
"description": "Optional toxicity endp... | tox_rl_train | {
"ground_truth": "CC(C)(O)C(O)=Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1"
} | {
"index": 3,
"input": "Please analyze the toxicity of the following molecule and propose a repaired molecule. Reason step by step, and you may use tools to assist your reasoning.\n\nAt the end, provide the final answer in the following format:\n<desc>...</desc>\n<repair>...</repair>\n\nHere, <desc> should describe... | tool_agent | CC(C)(O)C(O)=Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1 |
[
{
"content": "Please analyze the following molecule and propose a repaired molecule.\n\nYour goal is to find the best verified molecule that is feasible, \nsafer than the original molecule, and structurally similar to it.\n\nWhen calling a tool, the content inside <tool_call>...</tool_call> \nmust be a valid JS... | [
{
"function": {
"description": "Predict molecule safety score from SMILES.",
"name": "predict_toxicity",
"parameters": {
"additionalProperties": false,
"properties": {
"candidate_smiles": null,
"endpoint": {
"description": "Optional toxicity endp... | tox_rl_train | {
"ground_truth": "[AlH4-].[Na+]"
} | {
"index": 4,
"input": "Please analyze the toxicity of the following molecule and propose a repaired molecule. Reason step by step, and you may use tools to assist your reasoning.\n\nAt the end, provide the final answer in the following format:\n<desc>...</desc>\n<repair>...</repair>\n\nHere, <desc> should describe... | tool_agent | [AlH4-].[Na+] |
[
{
"content": "Please analyze the following molecule and propose a repaired molecule.\n\nYour goal is to find the best verified molecule that is feasible, \nsafer than the original molecule, and structurally similar to it.\n\nWhen calling a tool, the content inside <tool_call>...</tool_call> \nmust be a valid JS... | [
{
"function": {
"description": "Predict molecule safety score from SMILES.",
"name": "predict_toxicity",
"parameters": {
"additionalProperties": false,
"properties": {
"candidate_smiles": null,
"endpoint": {
"description": "Optional toxicity endp... | tox_rl_train | {
"ground_truth": "Clc1cccc(Cl)c1"
} | {
"index": 5,
"input": "Please analyze the toxicity of the following molecule and propose a repaired molecule. Reason step by step, and you may use tools to assist your reasoning.\n\nAt the end, provide the final answer in the following format:\n<desc>...</desc>\n<repair>...</repair>\n\nHere, <desc> should describe... | tool_agent | Clc1cccc(Cl)c1 |
[
{
"content": "Please analyze the following molecule and propose a repaired molecule.\n\nYour goal is to find the best verified molecule that is feasible, \nsafer than the original molecule, and structurally similar to it.\n\nWhen calling a tool, the content inside <tool_call>...</tool_call> \nmust be a valid JS... | [
{
"function": {
"description": "Predict molecule safety score from SMILES.",
"name": "predict_toxicity",
"parameters": {
"additionalProperties": false,
"properties": {
"candidate_smiles": null,
"endpoint": {
"description": "Optional toxicity endp... | tox_rl_train | {
"ground_truth": "CC[C@H](C)[C@H]1O[C@]2(CC[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(/C)[C@@H](O[C@H]3C[C@H](OC)[C@@H](O[C@H]4C[C@H](OC)[C@@H](O)[C@H](C)O4)[C@H](C)O3)[C@@H](C)/C=C/C=C3\\CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2"
} | {
"index": 6,
"input": "Please analyze the toxicity of the following molecule and propose a repaired molecule. Reason step by step, and you may use tools to assist your reasoning.\n\nAt the end, provide the final answer in the following format:\n<desc>...</desc>\n<repair>...</repair>\n\nHere, <desc> should describe... | tool_agent | CC[C@H](C)[C@H]1O[C@]2(CC[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(/C)[C@@H](O[C@H]3C[C@H](OC)[C@@H](O[C@H]4C[C@H](OC)[C@@H](O)[C@H](C)O4)[C@H](C)O3)[C@@H](C)/C=C/C=C3\CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2 |
[
{
"content": "Please analyze the following molecule and propose a repaired molecule.\n\nYour goal is to find the best verified molecule that is feasible, \nsafer than the original molecule, and structurally similar to it.\n\nWhen calling a tool, the content inside <tool_call>...</tool_call> \nmust be a valid JS... | [
{
"function": {
"description": "Predict molecule safety score from SMILES.",
"name": "predict_toxicity",
"parameters": {
"additionalProperties": false,
"properties": {
"candidate_smiles": null,
"endpoint": {
"description": "Optional toxicity endp... | tox_rl_train | {
"ground_truth": "CO[C@H]1C[C@H](O[C@H]2[C@H](C)O[C@@H](O[C@@H]3/C(C)=C\\C[C@@H]4C[C@@H](C[C@]5(CC[C@H](C)[C@@H](C(C)C)O5)O4)OC(=O)[C@@H]4C=C(C)[C@@H](O)[C@H]5OC/C(=C\\C=C\\[C@@H]3C)[C@]54O)C[C@@H]2OC)O[C@@H](C)[C@@H]1O"
} | {
"index": 7,
"input": "Please analyze the toxicity of the following molecule and propose a repaired molecule. Reason step by step, and you may use tools to assist your reasoning.\n\nAt the end, provide the final answer in the following format:\n<desc>...</desc>\n<repair>...</repair>\n\nHere, <desc> should describe... | tool_agent | CO[C@H]1C[C@H](O[C@H]2[C@H](C)O[C@@H](O[C@@H]3/C(C)=C\C[C@@H]4C[C@@H](C[C@]5(CC[C@H](C)[C@@H](C(C)C)O5)O4)OC(=O)[C@@H]4C=C(C)[C@@H](O)[C@H]5OC/C(=C\C=C\[C@@H]3C)[C@]54O)C[C@@H]2OC)O[C@@H](C)[C@@H]1O |
[
{
"content": "Please analyze the following molecule and propose a repaired molecule.\n\nYour goal is to find the best verified molecule that is feasible, \nsafer than the original molecule, and structurally similar to it.\n\nWhen calling a tool, the content inside <tool_call>...</tool_call> \nmust be a valid JS... | [
{
"function": {
"description": "Predict molecule safety score from SMILES.",
"name": "predict_toxicity",
"parameters": {
"additionalProperties": false,
"properties": {
"candidate_smiles": null,
"endpoint": {
"description": "Optional toxicity endp... | tox_rl_train | {
"ground_truth": "O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].[Al+3].[NH4+]"
} | {
"index": 8,
"input": "Please analyze the toxicity of the following molecule and propose a repaired molecule. Reason step by step, and you may use tools to assist your reasoning.\n\nAt the end, provide the final answer in the following format:\n<desc>...</desc>\n<repair>...</repair>\n\nHere, <desc> should describe... | tool_agent | O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].[Al+3].[NH4+] |
[
{
"content": "Please analyze the following molecule and propose a repaired molecule.\n\nYour goal is to find the best verified molecule that is feasible, \nsafer than the original molecule, and structurally similar to it.\n\nWhen calling a tool, the content inside <tool_call>...</tool_call> \nmust be a valid JS... | [
{
"function": {
"description": "Predict molecule safety score from SMILES.",
"name": "predict_toxicity",
"parameters": {
"additionalProperties": false,
"properties": {
"candidate_smiles": null,
"endpoint": {
"description": "Optional toxicity endp... | tox_rl_train | {
"ground_truth": "F[Al-3](F)(F)(F)(F)F.[Na+].[Na+].[Na+]"
} | {
"index": 9,
"input": "Please analyze the toxicity of the following molecule and propose a repaired molecule. Reason step by step, and you may use tools to assist your reasoning.\n\nAt the end, provide the final answer in the following format:\n<desc>...</desc>\n<repair>...</repair>\n\nHere, <desc> should describe... | tool_agent | F[Al-3](F)(F)(F)(F)F.[Na+].[Na+].[Na+] |
[
{
"content": "Please analyze the following molecule and propose a repaired molecule.\n\nYour goal is to find the best verified molecule that is feasible, \nsafer than the original molecule, and structurally similar to it.\n\nWhen calling a tool, the content inside <tool_call>...</tool_call> \nmust be a valid JS... | [
{
"function": {
"description": "Predict molecule safety score from SMILES.",
"name": "predict_toxicity",
"parameters": {
"additionalProperties": false,
"properties": {
"candidate_smiles": null,
"endpoint": {
"description": "Optional toxicity endp... | tox_rl_train | {
"ground_truth": "[35SH2]"
} | {
"index": 10,
"input": "Please analyze the toxicity of the following molecule and propose a repaired molecule. Reason step by step, and you may use tools to assist your reasoning.\n\nAt the end, provide the final answer in the following format:\n<desc>...</desc>\n<repair>...</repair>\n\nHere, <desc> should describ... | tool_agent | [35SH2] |
[
{
"content": "Please analyze the following molecule and propose a repaired molecule.\n\nYour goal is to find the best verified molecule that is feasible, \nsafer than the original molecule, and structurally similar to it.\n\nWhen calling a tool, the content inside <tool_call>...</tool_call> \nmust be a valid JS... | [
{
"function": {
"description": "Predict molecule safety score from SMILES.",
"name": "predict_toxicity",
"parameters": {
"additionalProperties": false,
"properties": {
"candidate_smiles": null,
"endpoint": {
"description": "Optional toxicity endp... | tox_rl_train | {
"ground_truth": "C[Al](C)C"
} | {
"index": 11,
"input": "Please analyze the toxicity of the following molecule and propose a repaired molecule. Reason step by step, and you may use tools to assist your reasoning.\n\nAt the end, provide the final answer in the following format:\n<desc>...</desc>\n<repair>...</repair>\n\nHere, <desc> should describ... | tool_agent | C[Al](C)C |
[
{
"content": "Please analyze the following molecule and propose a repaired molecule.\n\nYour goal is to find the best verified molecule that is feasible, \nsafer than the original molecule, and structurally similar to it.\n\nWhen calling a tool, the content inside <tool_call>...</tool_call> \nmust be a valid JS... | [
{
"function": {
"description": "Predict molecule safety score from SMILES.",
"name": "predict_toxicity",
"parameters": {
"additionalProperties": false,
"properties": {
"candidate_smiles": null,
"endpoint": {
"description": "Optional toxicity endp... | tox_rl_train | {
"ground_truth": "O=[Al][O-].[Li+]"
} | {
"index": 12,
"input": "Please analyze the toxicity of the following molecule and propose a repaired molecule. Reason step by step, and you may use tools to assist your reasoning.\n\nAt the end, provide the final answer in the following format:\n<desc>...</desc>\n<repair>...</repair>\n\nHere, <desc> should describ... | tool_agent | O=[Al][O-].[Li+] |
[
{
"content": "Please analyze the following molecule and propose a repaired molecule.\n\nYour goal is to find the best verified molecule that is feasible, \nsafer than the original molecule, and structurally similar to it.\n\nWhen calling a tool, the content inside <tool_call>...</tool_call> \nmust be a valid JS... | [
{
"function": {
"description": "Predict molecule safety score from SMILES.",
"name": "predict_toxicity",
"parameters": {
"additionalProperties": false,
"properties": {
"candidate_smiles": null,
"endpoint": {
"description": "Optional toxicity endp... | tox_rl_train | {
"ground_truth": "O=[Al][O-].[Na+]"
} | {
"index": 13,
"input": "Please analyze the toxicity of the following molecule and propose a repaired molecule. Reason step by step, and you may use tools to assist your reasoning.\n\nAt the end, provide the final answer in the following format:\n<desc>...</desc>\n<repair>...</repair>\n\nHere, <desc> should describ... | tool_agent | O=[Al][O-].[Na+] |
[
{
"content": "Please analyze the following molecule and propose a repaired molecule.\n\nYour goal is to find the best verified molecule that is feasible, \nsafer than the original molecule, and structurally similar to it.\n\nWhen calling a tool, the content inside <tool_call>...</tool_call> \nmust be a valid JS... | [
{
"function": {
"description": "Predict molecule safety score from SMILES.",
"name": "predict_toxicity",
"parameters": {
"additionalProperties": false,
"properties": {
"candidate_smiles": null,
"endpoint": {
"description": "Optional toxicity endp... | tox_rl_train | {
"ground_truth": "[Al]#[Ta]"
} | {
"index": 14,
"input": "Please analyze the toxicity of the following molecule and propose a repaired molecule. Reason step by step, and you may use tools to assist your reasoning.\n\nAt the end, provide the final answer in the following format:\n<desc>...</desc>\n<repair>...</repair>\n\nHere, <desc> should describ... | tool_agent | [Al]#[Ta] |
[
{
"content": "Please analyze the following molecule and propose a repaired molecule.\n\nYour goal is to find the best verified molecule that is feasible, \nsafer than the original molecule, and structurally similar to it.\n\nWhen calling a tool, the content inside <tool_call>...</tool_call> \nmust be a valid JS... | [
{
"function": {
"description": "Predict molecule safety score from SMILES.",
"name": "predict_toxicity",
"parameters": {
"additionalProperties": false,
"properties": {
"candidate_smiles": null,
"endpoint": {
"description": "Optional toxicity endp... | tox_rl_train | {
"ground_truth": "O=S(=O)(O)O"
} | {
"index": 15,
"input": "Please analyze the toxicity of the following molecule and propose a repaired molecule. Reason step by step, and you may use tools to assist your reasoning.\n\nAt the end, provide the final answer in the following format:\n<desc>...</desc>\n<repair>...</repair>\n\nHere, <desc> should describ... | tool_agent | O=S(=O)(O)O |
[
{
"content": "Please analyze the following molecule and propose a repaired molecule.\n\nYour goal is to find the best verified molecule that is feasible, \nsafer than the original molecule, and structurally similar to it.\n\nWhen calling a tool, the content inside <tool_call>...</tool_call> \nmust be a valid JS... | [
{
"function": {
"description": "Predict molecule safety score from SMILES.",
"name": "predict_toxicity",
"parameters": {
"additionalProperties": false,
"properties": {
"candidate_smiles": null,
"endpoint": {
"description": "Optional toxicity endp... | tox_rl_train | {
"ground_truth": "O=[Al][O-].O=[Al][O-].[Mg+2]"
} | {
"index": 16,
"input": "Please analyze the toxicity of the following molecule and propose a repaired molecule. Reason step by step, and you may use tools to assist your reasoning.\n\nAt the end, provide the final answer in the following format:\n<desc>...</desc>\n<repair>...</repair>\n\nHere, <desc> should describ... | tool_agent | O=[Al][O-].O=[Al][O-].[Mg+2] |
[
{
"content": "Please analyze the following molecule and propose a repaired molecule.\n\nYour goal is to find the best verified molecule that is feasible, \nsafer than the original molecule, and structurally similar to it.\n\nWhen calling a tool, the content inside <tool_call>...</tool_call> \nmust be a valid JS... | [
{
"function": {
"description": "Predict molecule safety score from SMILES.",
"name": "predict_toxicity",
"parameters": {
"additionalProperties": false,
"properties": {
"candidate_smiles": null,
"endpoint": {
"description": "Optional toxicity endp... | tox_rl_train | {
"ground_truth": "O=C(O)CCC(=O)CC(=O)CC(=O)O"
} | {
"index": 17,
"input": "Please analyze the toxicity of the following molecule and propose a repaired molecule. Reason step by step, and you may use tools to assist your reasoning.\n\nAt the end, provide the final answer in the following format:\n<desc>...</desc>\n<repair>...</repair>\n\nHere, <desc> should describ... | tool_agent | O=C(O)CCC(=O)CC(=O)CC(=O)O |
[
{
"content": "Please analyze the following molecule and propose a repaired molecule.\n\nYour goal is to find the best verified molecule that is feasible, \nsafer than the original molecule, and structurally similar to it.\n\nWhen calling a tool, the content inside <tool_call>...</tool_call> \nmust be a valid JS... | [
{
"function": {
"description": "Predict molecule safety score from SMILES.",
"name": "predict_toxicity",
"parameters": {
"additionalProperties": false,
"properties": {
"candidate_smiles": null,
"endpoint": {
"description": "Optional toxicity endp... | tox_rl_train | {
"ground_truth": "[Al]#[Ti]"
} | {
"index": 18,
"input": "Please analyze the toxicity of the following molecule and propose a repaired molecule. Reason step by step, and you may use tools to assist your reasoning.\n\nAt the end, provide the final answer in the following format:\n<desc>...</desc>\n<repair>...</repair>\n\nHere, <desc> should describ... | tool_agent | [Al]#[Ti] |
[
{
"content": "Please analyze the following molecule and propose a repaired molecule.\n\nYour goal is to find the best verified molecule that is feasible, \nsafer than the original molecule, and structurally similar to it.\n\nWhen calling a tool, the content inside <tool_call>...</tool_call> \nmust be a valid JS... | [
{
"function": {
"description": "Predict molecule safety score from SMILES.",
"name": "predict_toxicity",
"parameters": {
"additionalProperties": false,
"properties": {
"candidate_smiles": null,
"endpoint": {
"description": "Optional toxicity endp... | tox_rl_train | {
"ground_truth": "O=CCCC(=O)O"
} | {
"index": 19,
"input": "Please analyze the toxicity of the following molecule and propose a repaired molecule. Reason step by step, and you may use tools to assist your reasoning.\n\nAt the end, provide the final answer in the following format:\n<desc>...</desc>\n<repair>...</repair>\n\nHere, <desc> should describ... | tool_agent | O=CCCC(=O)O |
[
{
"content": "Please analyze the following molecule and propose a repaired molecule.\n\nYour goal is to find the best verified molecule that is feasible, \nsafer than the original molecule, and structurally similar to it.\n\nWhen calling a tool, the content inside <tool_call>...</tool_call> \nmust be a valid JS... | [
{
"function": {
"description": "Predict molecule safety score from SMILES.",
"name": "predict_toxicity",
"parameters": {
"additionalProperties": false,
"properties": {
"candidate_smiles": null,
"endpoint": {
"description": "Optional toxicity endp... | tox_rl_train | {
"ground_truth": "CC(=O)N"
} | {
"index": 20,
"input": "Please analyze the toxicity of the following molecule and propose a repaired molecule. Reason step by step, and you may use tools to assist your reasoning.\n\nAt the end, provide the final answer in the following format:\n<desc>...</desc>\n<repair>...</repair>\n\nHere, <desc> should describ... | tool_agent | CC(=O)N |
[
{
"content": "Please analyze the following molecule and propose a repaired molecule.\n\nYour goal is to find the best verified molecule that is feasible, \nsafer than the original molecule, and structurally similar to it.\n\nWhen calling a tool, the content inside <tool_call>...</tool_call> \nmust be a valid JS... | [
{
"function": {
"description": "Predict molecule safety score from SMILES.",
"name": "predict_toxicity",
"parameters": {
"additionalProperties": false,
"properties": {
"candidate_smiles": null,
"endpoint": {
"description": "Optional toxicity endp... | tox_rl_train | {
"ground_truth": "O=C1C=CC(=O)C(CC(=O)O)=C1"
} | {
"index": 21,
"input": "Please analyze the toxicity of the following molecule and propose a repaired molecule. Reason step by step, and you may use tools to assist your reasoning.\n\nAt the end, provide the final answer in the following format:\n<desc>...</desc>\n<repair>...</repair>\n\nHere, <desc> should describ... | tool_agent | O=C1C=CC(=O)C(CC(=O)O)=C1 |
[
{
"content": "Please analyze the following molecule and propose a repaired molecule.\n\nYour goal is to find the best verified molecule that is feasible, \nsafer than the original molecule, and structurally similar to it.\n\nWhen calling a tool, the content inside <tool_call>...</tool_call> \nmust be a valid JS... | [
{
"function": {
"description": "Predict molecule safety score from SMILES.",
"name": "predict_toxicity",
"parameters": {
"additionalProperties": false,
"properties": {
"candidate_smiles": null,
"endpoint": {
"description": "Optional toxicity endp... | tox_rl_train | {
"ground_truth": "CC[Al](Cl)Cl"
} | {
"index": 22,
"input": "Please analyze the toxicity of the following molecule and propose a repaired molecule. Reason step by step, and you may use tools to assist your reasoning.\n\nAt the end, provide the final answer in the following format:\n<desc>...</desc>\n<repair>...</repair>\n\nHere, <desc> should describ... | tool_agent | CC[Al](Cl)Cl |
[
{
"content": "Please analyze the following molecule and propose a repaired molecule.\n\nYour goal is to find the best verified molecule that is feasible, \nsafer than the original molecule, and structurally similar to it.\n\nWhen calling a tool, the content inside <tool_call>...</tool_call> \nmust be a valid JS... | [
{
"function": {
"description": "Predict molecule safety score from SMILES.",
"name": "predict_toxicity",
"parameters": {
"additionalProperties": false,
"properties": {
"candidate_smiles": null,
"endpoint": {
"description": "Optional toxicity endp... | tox_rl_train | {
"ground_truth": "[Al+3].[Cl-].[Cl-].[Cl-].[Cl-].[Li+]"
} | {
"index": 23,
"input": "Please analyze the toxicity of the following molecule and propose a repaired molecule. Reason step by step, and you may use tools to assist your reasoning.\n\nAt the end, provide the final answer in the following format:\n<desc>...</desc>\n<repair>...</repair>\n\nHere, <desc> should describ... | tool_agent | [Al+3].[Cl-].[Cl-].[Cl-].[Cl-].[Li+] |
[
{
"content": "Please analyze the following molecule and propose a repaired molecule.\n\nYour goal is to find the best verified molecule that is feasible, \nsafer than the original molecule, and structurally similar to it.\n\nWhen calling a tool, the content inside <tool_call>...</tool_call> \nmust be a valid JS... | [
{
"function": {
"description": "Predict molecule safety score from SMILES.",
"name": "predict_toxicity",
"parameters": {
"additionalProperties": false,
"properties": {
"candidate_smiles": null,
"endpoint": {
"description": "Optional toxicity endp... | tox_rl_train | {
"ground_truth": "O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].[Al+3].[Na+]"
} | {
"index": 24,
"input": "Please analyze the toxicity of the following molecule and propose a repaired molecule. Reason step by step, and you may use tools to assist your reasoning.\n\nAt the end, provide the final answer in the following format:\n<desc>...</desc>\n<repair>...</repair>\n\nHere, <desc> should describ... | tool_agent | O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].[Al+3].[Na+] |
[
{
"content": "Please analyze the following molecule and propose a repaired molecule.\n\nYour goal is to find the best verified molecule that is feasible, \nsafer than the original molecule, and structurally similar to it.\n\nWhen calling a tool, the content inside <tool_call>...</tool_call> \nmust be a valid JS... | [
{
"function": {
"description": "Predict molecule safety score from SMILES.",
"name": "predict_toxicity",
"parameters": {
"additionalProperties": false,
"properties": {
"candidate_smiles": null,
"endpoint": {
"description": "Optional toxicity endp... | tox_rl_train | {
"ground_truth": "COC1=C2C3=C(C(=O)CC3)C(=O)OC2=C4C5C=COC5OC4=C1"
} | {
"index": 25,
"input": "Please analyze the toxicity of the following molecule and propose a repaired molecule. Reason step by step, and you may use tools to assist your reasoning.\n\nAt the end, provide the final answer in the following format:\n<desc>...</desc>\n<repair>...</repair>\n\nHere, <desc> should describ... | tool_agent | COC1=C2C3=C(C(=O)CC3)C(=O)OC2=C4C5C=COC5OC4=C1 |
[
{
"content": "Please analyze the following molecule and propose a repaired molecule.\n\nYour goal is to find the best verified molecule that is feasible, \nsafer than the original molecule, and structurally similar to it.\n\nWhen calling a tool, the content inside <tool_call>...</tool_call> \nmust be a valid JS... | [
{
"function": {
"description": "Predict molecule safety score from SMILES.",
"name": "predict_toxicity",
"parameters": {
"additionalProperties": false,
"properties": {
"candidate_smiles": null,
"endpoint": {
"description": "Optional toxicity endp... | tox_rl_train | {
"ground_truth": "CC(=O)NC(CS)C(=O)O"
} | {
"index": 26,
"input": "Please analyze the toxicity of the following molecule and propose a repaired molecule. Reason step by step, and you may use tools to assist your reasoning.\n\nAt the end, provide the final answer in the following format:\n<desc>...</desc>\n<repair>...</repair>\n\nHere, <desc> should describ... | tool_agent | CC(=O)NC(CS)C(=O)O |
[
{
"content": "Please analyze the following molecule and propose a repaired molecule.\n\nYour goal is to find the best verified molecule that is feasible, \nsafer than the original molecule, and structurally similar to it.\n\nWhen calling a tool, the content inside <tool_call>...</tool_call> \nmust be a valid JS... | [
{
"function": {
"description": "Predict molecule safety score from SMILES.",
"name": "predict_toxicity",
"parameters": {
"additionalProperties": false,
"properties": {
"candidate_smiles": null,
"endpoint": {
"description": "Optional toxicity endp... | tox_rl_train | {
"ground_truth": "C1C2C=CC1C3C2C4(C(=C(C3(C4(Cl)Cl)Cl)Cl)Cl)Cl"
} | {
"index": 27,
"input": "Please analyze the toxicity of the following molecule and propose a repaired molecule. Reason step by step, and you may use tools to assist your reasoning.\n\nAt the end, provide the final answer in the following format:\n<desc>...</desc>\n<repair>...</repair>\n\nHere, <desc> should describ... | tool_agent | C1C2C=CC1C3C2C4(C(=C(C3(C4(Cl)Cl)Cl)Cl)Cl)Cl |
[
{
"content": "Please analyze the following molecule and propose a repaired molecule.\n\nYour goal is to find the best verified molecule that is feasible, \nsafer than the original molecule, and structurally similar to it.\n\nWhen calling a tool, the content inside <tool_call>...</tool_call> \nmust be a valid JS... | [
{
"function": {
"description": "Predict molecule safety score from SMILES.",
"name": "predict_toxicity",
"parameters": {
"additionalProperties": false,
"properties": {
"candidate_smiles": null,
"endpoint": {
"description": "Optional toxicity endp... | tox_rl_train | {
"ground_truth": "[O-2].[O-2].[O-2].[As+3].[As+3]"
} | {
"index": 28,
"input": "Please analyze the toxicity of the following molecule and propose a repaired molecule. Reason step by step, and you may use tools to assist your reasoning.\n\nAt the end, provide the final answer in the following format:\n<desc>...</desc>\n<repair>...</repair>\n\nHere, <desc> should describ... | tool_agent | [O-2].[O-2].[O-2].[As+3].[As+3] |
[
{
"content": "Please analyze the following molecule and propose a repaired molecule.\n\nYour goal is to find the best verified molecule that is feasible, \nsafer than the original molecule, and structurally similar to it.\n\nWhen calling a tool, the content inside <tool_call>...</tool_call> \nmust be a valid JS... | [
{
"function": {
"description": "Predict molecule safety score from SMILES.",
"name": "predict_toxicity",
"parameters": {
"additionalProperties": false,
"properties": {
"candidate_smiles": null,
"endpoint": {
"description": "Optional toxicity endp... | tox_rl_train | {
"ground_truth": "CC(C)C[Al](CC(C)C)CC(C)C"
} | {
"index": 29,
"input": "Please analyze the toxicity of the following molecule and propose a repaired molecule. Reason step by step, and you may use tools to assist your reasoning.\n\nAt the end, provide the final answer in the following format:\n<desc>...</desc>\n<repair>...</repair>\n\nHere, <desc> should describ... | tool_agent | CC(C)C[Al](CC(C)C)CC(C)C |
[
{
"content": "Please analyze the following molecule and propose a repaired molecule.\n\nYour goal is to find the best verified molecule that is feasible, \nsafer than the original molecule, and structurally similar to it.\n\nWhen calling a tool, the content inside <tool_call>...</tool_call> \nmust be a valid JS... | [
{
"function": {
"description": "Predict molecule safety score from SMILES.",
"name": "predict_toxicity",
"parameters": {
"additionalProperties": false,
"properties": {
"candidate_smiles": null,
"endpoint": {
"description": "Optional toxicity endp... | tox_rl_train | {
"ground_truth": "CCCCCCCCCCCCCCCC(=O)O[Al](OC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC"
} | {
"index": 30,
"input": "Please analyze the toxicity of the following molecule and propose a repaired molecule. Reason step by step, and you may use tools to assist your reasoning.\n\nAt the end, provide the final answer in the following format:\n<desc>...</desc>\n<repair>...</repair>\n\nHere, <desc> should describ... | tool_agent | CCCCCCCCCCCCCCCC(=O)O[Al](OC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC |
[
{
"content": "Please analyze the following molecule and propose a repaired molecule.\n\nYour goal is to find the best verified molecule that is feasible, \nsafer than the original molecule, and structurally similar to it.\n\nWhen calling a tool, the content inside <tool_call>...</tool_call> \nmust be a valid JS... | [
{
"function": {
"description": "Predict molecule safety score from SMILES.",
"name": "predict_toxicity",
"parameters": {
"additionalProperties": false,
"properties": {
"candidate_smiles": null,
"endpoint": {
"description": "Optional toxicity endp... | tox_rl_train | {
"ground_truth": "CC[Al](Cl)CC"
} | {
"index": 31,
"input": "Please analyze the toxicity of the following molecule and propose a repaired molecule. Reason step by step, and you may use tools to assist your reasoning.\n\nAt the end, provide the final answer in the following format:\n<desc>...</desc>\n<repair>...</repair>\n\nHere, <desc> should describ... | tool_agent | CC[Al](Cl)CC |
[
{
"content": "Please analyze the following molecule and propose a repaired molecule.\n\nYour goal is to find the best verified molecule that is feasible, \nsafer than the original molecule, and structurally similar to it.\n\nWhen calling a tool, the content inside <tool_call>...</tool_call> \nmust be a valid JS... | [
{
"function": {
"description": "Predict molecule safety score from SMILES.",
"name": "predict_toxicity",
"parameters": {
"additionalProperties": false,
"properties": {
"candidate_smiles": null,
"endpoint": {
"description": "Optional toxicity endp... | tox_rl_train | {
"ground_truth": "[O-][As]=O.[Na+]"
} | {
"index": 32,
"input": "Please analyze the toxicity of the following molecule and propose a repaired molecule. Reason step by step, and you may use tools to assist your reasoning.\n\nAt the end, provide the final answer in the following format:\n<desc>...</desc>\n<repair>...</repair>\n\nHere, <desc> should describ... | tool_agent | [O-][As]=O.[Na+] |
[
{
"content": "Please analyze the following molecule and propose a repaired molecule.\n\nYour goal is to find the best verified molecule that is feasible, \nsafer than the original molecule, and structurally similar to it.\n\nWhen calling a tool, the content inside <tool_call>...</tool_call> \nmust be a valid JS... | [
{
"function": {
"description": "Predict molecule safety score from SMILES.",
"name": "predict_toxicity",
"parameters": {
"additionalProperties": false,
"properties": {
"candidate_smiles": null,
"endpoint": {
"description": "Optional toxicity endp... | tox_rl_train | {
"ground_truth": "CCO[Al](OCC)OCC"
} | {
"index": 33,
"input": "Please analyze the toxicity of the following molecule and propose a repaired molecule. Reason step by step, and you may use tools to assist your reasoning.\n\nAt the end, provide the final answer in the following format:\n<desc>...</desc>\n<repair>...</repair>\n\nHere, <desc> should describ... | tool_agent | CCO[Al](OCC)OCC |
[
{
"content": "Please analyze the following molecule and propose a repaired molecule.\n\nYour goal is to find the best verified molecule that is feasible, \nsafer than the original molecule, and structurally similar to it.\n\nWhen calling a tool, the content inside <tool_call>...</tool_call> \nmust be a valid JS... | [
{
"function": {
"description": "Predict molecule safety score from SMILES.",
"name": "predict_toxicity",
"parameters": {
"additionalProperties": false,
"properties": {
"candidate_smiles": null,
"endpoint": {
"description": "Optional toxicity endp... | tox_rl_train | {
"ground_truth": "C(C(C1C(=C(C(=O)O1)O)O)O)O"
} | {
"index": 34,
"input": "Please analyze the toxicity of the following molecule and propose a repaired molecule. Reason step by step, and you may use tools to assist your reasoning.\n\nAt the end, provide the final answer in the following format:\n<desc>...</desc>\n<repair>...</repair>\n\nHere, <desc> should describ... | tool_agent | C(C(C1C(=C(C(=O)O1)O)O)O)O |
[
{
"content": "Please analyze the following molecule and propose a repaired molecule.\n\nYour goal is to find the best verified molecule that is feasible, \nsafer than the original molecule, and structurally similar to it.\n\nWhen calling a tool, the content inside <tool_call>...</tool_call> \nmust be a valid JS... | [
{
"function": {
"description": "Predict molecule safety score from SMILES.",
"name": "predict_toxicity",
"parameters": {
"additionalProperties": false,
"properties": {
"candidate_smiles": null,
"endpoint": {
"description": "Optional toxicity endp... | tox_rl_train | {
"ground_truth": "C1=CC=C(C=C1)CCl"
} | {
"index": 35,
"input": "Please analyze the toxicity of the following molecule and propose a repaired molecule. Reason step by step, and you may use tools to assist your reasoning.\n\nAt the end, provide the final answer in the following format:\n<desc>...</desc>\n<repair>...</repair>\n\nHere, <desc> should describ... | tool_agent | C1=CC=C(C=C1)CCl |
[
{
"content": "Please analyze the following molecule and propose a repaired molecule.\n\nYour goal is to find the best verified molecule that is feasible, \nsafer than the original molecule, and structurally similar to it.\n\nWhen calling a tool, the content inside <tool_call>...</tool_call> \nmust be a valid JS... | [
{
"function": {
"description": "Predict molecule safety score from SMILES.",
"name": "predict_toxicity",
"parameters": {
"additionalProperties": false,
"properties": {
"candidate_smiles": null,
"endpoint": {
"description": "Optional toxicity endp... | tox_rl_train | {
"ground_truth": "C1=CC=C(C=C1)N"
} | {
"index": 36,
"input": "Please analyze the toxicity of the following molecule and propose a repaired molecule. Reason step by step, and you may use tools to assist your reasoning.\n\nAt the end, provide the final answer in the following format:\n<desc>...</desc>\n<repair>...</repair>\n\nHere, <desc> should describ... | tool_agent | C1=CC=C(C=C1)N |
[
{
"content": "Please analyze the following molecule and propose a repaired molecule.\n\nYour goal is to find the best verified molecule that is feasible, \nsafer than the original molecule, and structurally similar to it.\n\nWhen calling a tool, the content inside <tool_call>...</tool_call> \nmust be a valid JS... | [
{
"function": {
"description": "Predict molecule safety score from SMILES.",
"name": "predict_toxicity",
"parameters": {
"additionalProperties": false,
"properties": {
"candidate_smiles": null,
"endpoint": {
"description": "Optional toxicity endp... | tox_rl_train | {
"ground_truth": "CCCCCCCCCCCCCCCCCC(=O)O[Al]OC(=O)CCCCCCCCCCCCCCCCC.O"
} | {
"index": 37,
"input": "Please analyze the toxicity of the following molecule and propose a repaired molecule. Reason step by step, and you may use tools to assist your reasoning.\n\nAt the end, provide the final answer in the following format:\n<desc>...</desc>\n<repair>...</repair>\n\nHere, <desc> should describ... | tool_agent | CCCCCCCCCCCCCCCCCC(=O)O[Al]OC(=O)CCCCCCCCCCCCCCCCC.O |
[
{
"content": "Please analyze the following molecule and propose a repaired molecule.\n\nYour goal is to find the best verified molecule that is feasible, \nsafer than the original molecule, and structurally similar to it.\n\nWhen calling a tool, the content inside <tool_call>...</tool_call> \nmust be a valid JS... | [
{
"function": {
"description": "Predict molecule safety score from SMILES.",
"name": "predict_toxicity",
"parameters": {
"additionalProperties": false,
"properties": {
"candidate_smiles": null,
"endpoint": {
"description": "Optional toxicity endp... | tox_rl_train | {
"ground_truth": "CCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCCCC(=O)[O-].[Al+3]"
} | {
"index": 38,
"input": "Please analyze the toxicity of the following molecule and propose a repaired molecule. Reason step by step, and you may use tools to assist your reasoning.\n\nAt the end, provide the final answer in the following format:\n<desc>...</desc>\n<repair>...</repair>\n\nHere, <desc> should describ... | tool_agent | CCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCCCC(=O)[O-].[Al+3] |
[
{
"content": "Please analyze the following molecule and propose a repaired molecule.\n\nYour goal is to find the best verified molecule that is feasible, \nsafer than the original molecule, and structurally similar to it.\n\nWhen calling a tool, the content inside <tool_call>...</tool_call> \nmust be a valid JS... | [
{
"function": {
"description": "Predict molecule safety score from SMILES.",
"name": "predict_toxicity",
"parameters": {
"additionalProperties": false,
"properties": {
"candidate_smiles": null,
"endpoint": {
"description": "Optional toxicity endp... | tox_rl_train | {
"ground_truth": "CCCC[Al](CCCC)CCCC"
} | {
"index": 39,
"input": "Please analyze the toxicity of the following molecule and propose a repaired molecule. Reason step by step, and you may use tools to assist your reasoning.\n\nAt the end, provide the final answer in the following format:\n<desc>...</desc>\n<repair>...</repair>\n\nHere, <desc> should describ... | tool_agent | CCCC[Al](CCCC)CCCC |
[
{
"content": "Please analyze the following molecule and propose a repaired molecule.\n\nYour goal is to find the best verified molecule that is feasible, \nsafer than the original molecule, and structurally similar to it.\n\nWhen calling a tool, the content inside <tool_call>...</tool_call> \nmust be a valid JS... | [
{
"function": {
"description": "Predict molecule safety score from SMILES.",
"name": "predict_toxicity",
"parameters": {
"additionalProperties": false,
"properties": {
"candidate_smiles": null,
"endpoint": {
"description": "Optional toxicity endp... | tox_rl_train | {
"ground_truth": "CC1=C(C=CC=C1C2=CC=CC=C2)COC(=O)C3C(C3(C)C)C=C(C(F)(F)F)Cl"
} | {
"index": 40,
"input": "Please analyze the toxicity of the following molecule and propose a repaired molecule. Reason step by step, and you may use tools to assist your reasoning.\n\nAt the end, provide the final answer in the following format:\n<desc>...</desc>\n<repair>...</repair>\n\nHere, <desc> should describ... | tool_agent | CC1=C(C=CC=C1C2=CC=CC=C2)COC(=O)C3C(C3(C)C)C=C(C(F)(F)F)Cl |
[
{
"content": "Please analyze the following molecule and propose a repaired molecule.\n\nYour goal is to find the best verified molecule that is feasible, \nsafer than the original molecule, and structurally similar to it.\n\nWhen calling a tool, the content inside <tool_call>...</tool_call> \nmust be a valid JS... | [
{
"function": {
"description": "Predict molecule safety score from SMILES.",
"name": "predict_toxicity",
"parameters": {
"additionalProperties": false,
"properties": {
"candidate_smiles": null,
"endpoint": {
"description": "Optional toxicity endp... | tox_rl_train | {
"ground_truth": "CCCCCCCC[Al](CCCCCCCC)CCCCCCCC"
} | {
"index": 41,
"input": "Please analyze the toxicity of the following molecule and propose a repaired molecule. Reason step by step, and you may use tools to assist your reasoning.\n\nAt the end, provide the final answer in the following format:\n<desc>...</desc>\n<repair>...</repair>\n\nHere, <desc> should describ... | tool_agent | CCCCCCCC[Al](CCCCCCCC)CCCCCCCC |
[
{
"content": "Please analyze the following molecule and propose a repaired molecule.\n\nYour goal is to find the best verified molecule that is feasible, \nsafer than the original molecule, and structurally similar to it.\n\nWhen calling a tool, the content inside <tool_call>...</tool_call> \nmust be a valid JS... | [
{
"function": {
"description": "Predict molecule safety score from SMILES.",
"name": "predict_toxicity",
"parameters": {
"additionalProperties": false,
"properties": {
"candidate_smiles": null,
"endpoint": {
"description": "Optional toxicity endp... | tox_rl_train | {
"ground_truth": "CCCCCCCCCCCC[Al](CCCCCCCCCCCC)CCCCCCCCCCCC"
} | {
"index": 42,
"input": "Please analyze the toxicity of the following molecule and propose a repaired molecule. Reason step by step, and you may use tools to assist your reasoning.\n\nAt the end, provide the final answer in the following format:\n<desc>...</desc>\n<repair>...</repair>\n\nHere, <desc> should describ... | tool_agent | CCCCCCCCCCCC[Al](CCCCCCCCCCCC)CCCCCCCCCCCC |
[
{
"content": "Please analyze the following molecule and propose a repaired molecule.\n\nYour goal is to find the best verified molecule that is feasible, \nsafer than the original molecule, and structurally similar to it.\n\nWhen calling a tool, the content inside <tool_call>...</tool_call> \nmust be a valid JS... | [
{
"function": {
"description": "Predict molecule safety score from SMILES.",
"name": "predict_toxicity",
"parameters": {
"additionalProperties": false,
"properties": {
"candidate_smiles": null,
"endpoint": {
"description": "Optional toxicity endp... | tox_rl_train | {
"ground_truth": "C1C2C(C(C1Cl)Cl)C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl"
} | {
"index": 43,
"input": "Please analyze the toxicity of the following molecule and propose a repaired molecule. Reason step by step, and you may use tools to assist your reasoning.\n\nAt the end, provide the final answer in the following format:\n<desc>...</desc>\n<repair>...</repair>\n\nHere, <desc> should describ... | tool_agent | C1C2C(C(C1Cl)Cl)C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl |
[
{
"content": "Please analyze the following molecule and propose a repaired molecule.\n\nYour goal is to find the best verified molecule that is feasible, \nsafer than the original molecule, and structurally similar to it.\n\nWhen calling a tool, the content inside <tool_call>...</tool_call> \nmust be a valid JS... | [
{
"function": {
"description": "Predict molecule safety score from SMILES.",
"name": "predict_toxicity",
"parameters": {
"additionalProperties": false,
"properties": {
"candidate_smiles": null,
"endpoint": {
"description": "Optional toxicity endp... | tox_rl_train | {
"ground_truth": "C1=CC=C2C(=C1)C3=CC=CC=C3N2"
} | {
"index": 44,
"input": "Please analyze the toxicity of the following molecule and propose a repaired molecule. Reason step by step, and you may use tools to assist your reasoning.\n\nAt the end, provide the final answer in the following format:\n<desc>...</desc>\n<repair>...</repair>\n\nHere, <desc> should describ... | tool_agent | C1=CC=C2C(=C1)C3=CC=CC=C3N2 |
[
{
"content": "Please analyze the following molecule and propose a repaired molecule.\n\nYour goal is to find the best verified molecule that is feasible, \nsafer than the original molecule, and structurally similar to it.\n\nWhen calling a tool, the content inside <tool_call>...</tool_call> \nmust be a valid JS... | [
{
"function": {
"description": "Predict molecule safety score from SMILES.",
"name": "predict_toxicity",
"parameters": {
"additionalProperties": false,
"properties": {
"candidate_smiles": null,
"endpoint": {
"description": "Optional toxicity endp... | tox_rl_train | {
"ground_truth": "CCCCCCCCCC[Al](CCCCCCCCCC)CCCCCCCCCC"
} | {
"index": 45,
"input": "Please analyze the toxicity of the following molecule and propose a repaired molecule. Reason step by step, and you may use tools to assist your reasoning.\n\nAt the end, provide the final answer in the following format:\n<desc>...</desc>\n<repair>...</repair>\n\nHere, <desc> should describ... | tool_agent | CCCCCCCCCC[Al](CCCCCCCCCC)CCCCCCCCCC |
[
{
"content": "Please analyze the following molecule and propose a repaired molecule.\n\nYour goal is to find the best verified molecule that is feasible, \nsafer than the original molecule, and structurally similar to it.\n\nWhen calling a tool, the content inside <tool_call>...</tool_call> \nmust be a valid JS... | [
{
"function": {
"description": "Predict molecule safety score from SMILES.",
"name": "predict_toxicity",
"parameters": {
"additionalProperties": false,
"properties": {
"candidate_smiles": null,
"endpoint": {
"description": "Optional toxicity endp... | tox_rl_train | {
"ground_truth": "CCCCCCCCCCCCCC[Al](CCCCCCCCCCCCCC)CCCCCCCCCCCCCC"
} | {
"index": 46,
"input": "Please analyze the toxicity of the following molecule and propose a repaired molecule. Reason step by step, and you may use tools to assist your reasoning.\n\nAt the end, provide the final answer in the following format:\n<desc>...</desc>\n<repair>...</repair>\n\nHere, <desc> should describ... | tool_agent | CCCCCCCCCCCCCC[Al](CCCCCCCCCCCCCC)CCCCCCCCCCCCCC |
[
{
"content": "Please analyze the following molecule and propose a repaired molecule.\n\nYour goal is to find the best verified molecule that is feasible, \nsafer than the original molecule, and structurally similar to it.\n\nWhen calling a tool, the content inside <tool_call>...</tool_call> \nmust be a valid JS... | [
{
"function": {
"description": "Predict molecule safety score from SMILES.",
"name": "predict_toxicity",
"parameters": {
"additionalProperties": false,
"properties": {
"candidate_smiles": null,
"endpoint": {
"description": "Optional toxicity endp... | tox_rl_train | {
"ground_truth": "C1=CC=C(C=C1)CC2=C(C=CC(=C2)Cl)O"
} | {
"index": 47,
"input": "Please analyze the toxicity of the following molecule and propose a repaired molecule. Reason step by step, and you may use tools to assist your reasoning.\n\nAt the end, provide the final answer in the following format:\n<desc>...</desc>\n<repair>...</repair>\n\nHere, <desc> should describ... | tool_agent | C1=CC=C(C=C1)CC2=C(C=CC(=C2)Cl)O |
[
{
"content": "Please analyze the following molecule and propose a repaired molecule.\n\nYour goal is to find the best verified molecule that is feasible, \nsafer than the original molecule, and structurally similar to it.\n\nWhen calling a tool, the content inside <tool_call>...</tool_call> \nmust be a valid JS... | [
{
"function": {
"description": "Predict molecule safety score from SMILES.",
"name": "predict_toxicity",
"parameters": {
"additionalProperties": false,
"properties": {
"candidate_smiles": null,
"endpoint": {
"description": "Optional toxicity endp... | tox_rl_train | {
"ground_truth": "C1(C(C2(C(=C(C1(C2(Cl)Cl)Cl)Cl)Cl)Cl)C(=O)O)C(=O)O"
} | {
"index": 48,
"input": "Please analyze the toxicity of the following molecule and propose a repaired molecule. Reason step by step, and you may use tools to assist your reasoning.\n\nAt the end, provide the final answer in the following format:\n<desc>...</desc>\n<repair>...</repair>\n\nHere, <desc> should describ... | tool_agent | C1(C(C2(C(=C(C1(C2(Cl)Cl)Cl)Cl)Cl)Cl)C(=O)O)C(=O)O |
[
{
"content": "Please analyze the following molecule and propose a repaired molecule.\n\nYour goal is to find the best verified molecule that is feasible, \nsafer than the original molecule, and structurally similar to it.\n\nWhen calling a tool, the content inside <tool_call>...</tool_call> \nmust be a valid JS... | [
{
"function": {
"description": "Predict molecule safety score from SMILES.",
"name": "predict_toxicity",
"parameters": {
"additionalProperties": false,
"properties": {
"candidate_smiles": null,
"endpoint": {
"description": "Optional toxicity endp... | tox_rl_train | {
"ground_truth": "C1=CC(=CC=C1N)Cl"
} | {
"index": 49,
"input": "Please analyze the toxicity of the following molecule and propose a repaired molecule. Reason step by step, and you may use tools to assist your reasoning.\n\nAt the end, provide the final answer in the following format:\n<desc>...</desc>\n<repair>...</repair>\n\nHere, <desc> should describ... | tool_agent | C1=CC(=CC=C1N)Cl |
[
{
"content": "Please analyze the following molecule and propose a repaired molecule.\n\nYour goal is to find the best verified molecule that is feasible, \nsafer than the original molecule, and structurally similar to it.\n\nWhen calling a tool, the content inside <tool_call>...</tool_call> \nmust be a valid JS... | [
{
"function": {
"description": "Predict molecule safety score from SMILES.",
"name": "predict_toxicity",
"parameters": {
"additionalProperties": false,
"properties": {
"candidate_smiles": null,
"endpoint": {
"description": "Optional toxicity endp... | tox_rl_train | {
"ground_truth": "C(#N)C1=C(C(=C(C(=C1Cl)Cl)Cl)C#N)Cl"
} | {
"index": 50,
"input": "Please analyze the toxicity of the following molecule and propose a repaired molecule. Reason step by step, and you may use tools to assist your reasoning.\n\nAt the end, provide the final answer in the following format:\n<desc>...</desc>\n<repair>...</repair>\n\nHere, <desc> should describ... | tool_agent | C(#N)C1=C(C(=C(C(=C1Cl)Cl)Cl)C#N)Cl |
[
{
"content": "Please analyze the following molecule and propose a repaired molecule.\n\nYour goal is to find the best verified molecule that is feasible, \nsafer than the original molecule, and structurally similar to it.\n\nWhen calling a tool, the content inside <tool_call>...</tool_call> \nmust be a valid JS... | [
{
"function": {
"description": "Predict molecule safety score from SMILES.",
"name": "predict_toxicity",
"parameters": {
"additionalProperties": false,
"properties": {
"candidate_smiles": null,
"endpoint": {
"description": "Optional toxicity endp... | tox_rl_train | {
"ground_truth": "CC(C)C[Al](Cl)CC(C)C"
} | {
"index": 51,
"input": "Please analyze the toxicity of the following molecule and propose a repaired molecule. Reason step by step, and you may use tools to assist your reasoning.\n\nAt the end, provide the final answer in the following format:\n<desc>...</desc>\n<repair>...</repair>\n\nHere, <desc> should describ... | tool_agent | CC(C)C[Al](Cl)CC(C)C |
[
{
"content": "Please analyze the following molecule and propose a repaired molecule.\n\nYour goal is to find the best verified molecule that is feasible, \nsafer than the original molecule, and structurally similar to it.\n\nWhen calling a tool, the content inside <tool_call>...</tool_call> \nmust be a valid JS... | [
{
"function": {
"description": "Predict molecule safety score from SMILES.",
"name": "predict_toxicity",
"parameters": {
"additionalProperties": false,
"properties": {
"candidate_smiles": null,
"endpoint": {
"description": "Optional toxicity endp... | tox_rl_train | {
"ground_truth": "CCOP(=S)(OCC)OC1=CC2=C(C=C1)C(=C(C(=O)O2)Cl)C"
} | {
"index": 52,
"input": "Please analyze the toxicity of the following molecule and propose a repaired molecule. Reason step by step, and you may use tools to assist your reasoning.\n\nAt the end, provide the final answer in the following format:\n<desc>...</desc>\n<repair>...</repair>\n\nHere, <desc> should describ... | tool_agent | CCOP(=S)(OCC)OC1=CC2=C(C=C1)C(=C(C(=O)O2)Cl)C |
[
{
"content": "Please analyze the following molecule and propose a repaired molecule.\n\nYour goal is to find the best verified molecule that is feasible, \nsafer than the original molecule, and structurally similar to it.\n\nWhen calling a tool, the content inside <tool_call>...</tool_call> \nmust be a valid JS... | [
{
"function": {
"description": "Predict molecule safety score from SMILES.",
"name": "predict_toxicity",
"parameters": {
"additionalProperties": false,
"properties": {
"candidate_smiles": null,
"endpoint": {
"description": "Optional toxicity endp... | tox_rl_train | {
"ground_truth": "[Al+3].[O-2].[OH-]"
} | {
"index": 53,
"input": "Please analyze the toxicity of the following molecule and propose a repaired molecule. Reason step by step, and you may use tools to assist your reasoning.\n\nAt the end, provide the final answer in the following format:\n<desc>...</desc>\n<repair>...</repair>\n\nHere, <desc> should describ... | tool_agent | [Al+3].[O-2].[OH-] |
[
{
"content": "Please analyze the following molecule and propose a repaired molecule.\n\nYour goal is to find the best verified molecule that is feasible, \nsafer than the original molecule, and structurally similar to it.\n\nWhen calling a tool, the content inside <tool_call>...</tool_call> \nmust be a valid JS... | [
{
"function": {
"description": "Predict molecule safety score from SMILES.",
"name": "predict_toxicity",
"parameters": {
"additionalProperties": false,
"properties": {
"candidate_smiles": null,
"endpoint": {
"description": "Optional toxicity endp... | tox_rl_train | {
"ground_truth": "CCC(C)O[Al](OC(C)CC)OC(C)CC"
} | {
"index": 54,
"input": "Please analyze the toxicity of the following molecule and propose a repaired molecule. Reason step by step, and you may use tools to assist your reasoning.\n\nAt the end, provide the final answer in the following format:\n<desc>...</desc>\n<repair>...</repair>\n\nHere, <desc> should describ... | tool_agent | CCC(C)O[Al](OC(C)CC)OC(C)CC |
[
{
"content": "Please analyze the following molecule and propose a repaired molecule.\n\nYour goal is to find the best verified molecule that is feasible, \nsafer than the original molecule, and structurally similar to it.\n\nWhen calling a tool, the content inside <tool_call>...</tool_call> \nmust be a valid JS... | [
{
"function": {
"description": "Predict molecule safety score from SMILES.",
"name": "predict_toxicity",
"parameters": {
"additionalProperties": false,
"properties": {
"candidate_smiles": null,
"endpoint": {
"description": "Optional toxicity endp... | tox_rl_train | {
"ground_truth": "CC=CC=O"
} | {
"index": 55,
"input": "Please analyze the toxicity of the following molecule and propose a repaired molecule. Reason step by step, and you may use tools to assist your reasoning.\n\nAt the end, provide the final answer in the following format:\n<desc>...</desc>\n<repair>...</repair>\n\nHere, <desc> should describ... | tool_agent | CC=CC=O |
[
{
"content": "Please analyze the following molecule and propose a repaired molecule.\n\nYour goal is to find the best verified molecule that is feasible, \nsafer than the original molecule, and structurally similar to it.\n\nWhen calling a tool, the content inside <tool_call>...</tool_call> \nmust be a valid JS... | [
{
"function": {
"description": "Predict molecule safety score from SMILES.",
"name": "predict_toxicity",
"parameters": {
"additionalProperties": false,
"properties": {
"candidate_smiles": null,
"endpoint": {
"description": "Optional toxicity endp... | tox_rl_train | {
"ground_truth": "C1=CC(=CC=C1C(=C(Cl)Cl)C2=CC=C(C=C2)Cl)Cl"
} | {
"index": 56,
"input": "Please analyze the toxicity of the following molecule and propose a repaired molecule. Reason step by step, and you may use tools to assist your reasoning.\n\nAt the end, provide the final answer in the following format:\n<desc>...</desc>\n<repair>...</repair>\n\nHere, <desc> should describ... | tool_agent | C1=CC(=CC=C1C(=C(Cl)Cl)C2=CC=C(C=C2)Cl)Cl |
[
{
"content": "Please analyze the following molecule and propose a repaired molecule.\n\nYour goal is to find the best verified molecule that is feasible, \nsafer than the original molecule, and structurally similar to it.\n\nWhen calling a tool, the content inside <tool_call>...</tool_call> \nmust be a valid JS... | [
{
"function": {
"description": "Predict molecule safety score from SMILES.",
"name": "predict_toxicity",
"parameters": {
"additionalProperties": false,
"properties": {
"candidate_smiles": null,
"endpoint": {
"description": "Optional toxicity endp... | tox_rl_train | {
"ground_truth": "[Al+3].[Ca+2].[Na+].[O-][Si]([O-])([O-])[O-]"
} | {
"index": 57,
"input": "Please analyze the toxicity of the following molecule and propose a repaired molecule. Reason step by step, and you may use tools to assist your reasoning.\n\nAt the end, provide the final answer in the following format:\n<desc>...</desc>\n<repair>...</repair>\n\nHere, <desc> should describ... | tool_agent | [Al+3].[Ca+2].[Na+].[O-][Si]([O-])([O-])[O-] |
[
{
"content": "Please analyze the following molecule and propose a repaired molecule.\n\nYour goal is to find the best verified molecule that is feasible, \nsafer than the original molecule, and structurally similar to it.\n\nWhen calling a tool, the content inside <tool_call>...</tool_call> \nmust be a valid JS... | [
{
"function": {
"description": "Predict molecule safety score from SMILES.",
"name": "predict_toxicity",
"parameters": {
"additionalProperties": false,
"properties": {
"candidate_smiles": null,
"endpoint": {
"description": "Optional toxicity endp... | tox_rl_train | {
"ground_truth": "C1(=C(C(=C(C(=C1Br)Br)Br)Br)Br)OC2=C(C(=C(C(=C2Br)Br)Br)Br)Br"
} | {
"index": 58,
"input": "Please analyze the toxicity of the following molecule and propose a repaired molecule. Reason step by step, and you may use tools to assist your reasoning.\n\nAt the end, provide the final answer in the following format:\n<desc>...</desc>\n<repair>...</repair>\n\nHere, <desc> should describ... | tool_agent | C1(=C(C(=C(C(=C1Br)Br)Br)Br)Br)OC2=C(C(=C(C(=C2Br)Br)Br)Br)Br |
[
{
"content": "Please analyze the following molecule and propose a repaired molecule.\n\nYour goal is to find the best verified molecule that is feasible, \nsafer than the original molecule, and structurally similar to it.\n\nWhen calling a tool, the content inside <tool_call>...</tool_call> \nmust be a valid JS... | [
{
"function": {
"description": "Predict molecule safety score from SMILES.",
"name": "predict_toxicity",
"parameters": {
"additionalProperties": false,
"properties": {
"candidate_smiles": null,
"endpoint": {
"description": "Optional toxicity endp... | tox_rl_train | {
"ground_truth": "Cl[Pd]Cl.[CH-]=[C-][CH2-].[CH-]=[C-][CH2-].[Pd]"
} | {
"index": 59,
"input": "Please analyze the toxicity of the following molecule and propose a repaired molecule. Reason step by step, and you may use tools to assist your reasoning.\n\nAt the end, provide the final answer in the following format:\n<desc>...</desc>\n<repair>...</repair>\n\nHere, <desc> should describ... | tool_agent | Cl[Pd]Cl.[CH-]=[C-][CH2-].[CH-]=[C-][CH2-].[Pd] |
[
{
"content": "Please analyze the following molecule and propose a repaired molecule.\n\nYour goal is to find the best verified molecule that is feasible, \nsafer than the original molecule, and structurally similar to it.\n\nWhen calling a tool, the content inside <tool_call>...</tool_call> \nmust be a valid JS... | [
{
"function": {
"description": "Predict molecule safety score from SMILES.",
"name": "predict_toxicity",
"parameters": {
"additionalProperties": false,
"properties": {
"candidate_smiles": null,
"endpoint": {
"description": "Optional toxicity endp... | tox_rl_train | {
"ground_truth": "CC(=O)O[Pd]OC(C)=O"
} | {
"index": 60,
"input": "Please analyze the toxicity of the following molecule and propose a repaired molecule. Reason step by step, and you may use tools to assist your reasoning.\n\nAt the end, provide the final answer in the following format:\n<desc>...</desc>\n<repair>...</repair>\n\nHere, <desc> should describ... | tool_agent | CC(=O)O[Pd]OC(C)=O |
[
{
"content": "Please analyze the following molecule and propose a repaired molecule.\n\nYour goal is to find the best verified molecule that is feasible, \nsafer than the original molecule, and structurally similar to it.\n\nWhen calling a tool, the content inside <tool_call>...</tool_call> \nmust be a valid JS... | [
{
"function": {
"description": "Predict molecule safety score from SMILES.",
"name": "predict_toxicity",
"parameters": {
"additionalProperties": false,
"properties": {
"candidate_smiles": null,
"endpoint": {
"description": "Optional toxicity endp... | tox_rl_train | {
"ground_truth": "CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)CO)O)C)O)F)C"
} | {
"index": 61,
"input": "Please analyze the toxicity of the following molecule and propose a repaired molecule. Reason step by step, and you may use tools to assist your reasoning.\n\nAt the end, provide the final answer in the following format:\n<desc>...</desc>\n<repair>...</repair>\n\nHere, <desc> should describ... | tool_agent | CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)CO)O)C)O)F)C |
[
{
"content": "Please analyze the following molecule and propose a repaired molecule.\n\nYour goal is to find the best verified molecule that is feasible, \nsafer than the original molecule, and structurally similar to it.\n\nWhen calling a tool, the content inside <tool_call>...</tool_call> \nmust be a valid JS... | [
{
"function": {
"description": "Predict molecule safety score from SMILES.",
"name": "predict_toxicity",
"parameters": {
"additionalProperties": false,
"properties": {
"candidate_smiles": null,
"endpoint": {
"description": "Optional toxicity endp... | tox_rl_train | {
"ground_truth": "C(=O)C(=C(C(=O)O)Cl)Cl"
} | {
"index": 62,
"input": "Please analyze the toxicity of the following molecule and propose a repaired molecule. Reason step by step, and you may use tools to assist your reasoning.\n\nAt the end, provide the final answer in the following format:\n<desc>...</desc>\n<repair>...</repair>\n\nHere, <desc> should describ... | tool_agent | C(=O)C(=C(C(=O)O)Cl)Cl |
[
{
"content": "Please analyze the following molecule and propose a repaired molecule.\n\nYour goal is to find the best verified molecule that is feasible, \nsafer than the original molecule, and structurally similar to it.\n\nWhen calling a tool, the content inside <tool_call>...</tool_call> \nmust be a valid JS... | [
{
"function": {
"description": "Predict molecule safety score from SMILES.",
"name": "predict_toxicity",
"parameters": {
"additionalProperties": false,
"properties": {
"candidate_smiles": null,
"endpoint": {
"description": "Optional toxicity endp... | tox_rl_train | {
"ground_truth": "Cl[Pd]Cl"
} | {
"index": 63,
"input": "Please analyze the toxicity of the following molecule and propose a repaired molecule. Reason step by step, and you may use tools to assist your reasoning.\n\nAt the end, provide the final answer in the following format:\n<desc>...</desc>\n<repair>...</repair>\n\nHere, <desc> should describ... | tool_agent | Cl[Pd]Cl |
[
{
"content": "Please analyze the following molecule and propose a repaired molecule.\n\nYour goal is to find the best verified molecule that is feasible, \nsafer than the original molecule, and structurally similar to it.\n\nWhen calling a tool, the content inside <tool_call>...</tool_call> \nmust be a valid JS... | [
{
"function": {
"description": "Predict molecule safety score from SMILES.",
"name": "predict_toxicity",
"parameters": {
"additionalProperties": false,
"properties": {
"candidate_smiles": null,
"endpoint": {
"description": "Optional toxicity endp... | tox_rl_train | {
"ground_truth": "CC(=O)C=C(C)[O-].CC(=O)C=C(C)[O-].[Pd+2]"
} | {
"index": 64,
"input": "Please analyze the toxicity of the following molecule and propose a repaired molecule. Reason step by step, and you may use tools to assist your reasoning.\n\nAt the end, provide the final answer in the following format:\n<desc>...</desc>\n<repair>...</repair>\n\nHere, <desc> should describ... | tool_agent | CC(=O)C=C(C)[O-].CC(=O)C=C(C)[O-].[Pd+2] |
[
{
"content": "Please analyze the following molecule and propose a repaired molecule.\n\nYour goal is to find the best verified molecule that is feasible, \nsafer than the original molecule, and structurally similar to it.\n\nWhen calling a tool, the content inside <tool_call>...</tool_call> \nmust be a valid JS... | [
{
"function": {
"description": "Predict molecule safety score from SMILES.",
"name": "predict_toxicity",
"parameters": {
"additionalProperties": false,
"properties": {
"candidate_smiles": null,
"endpoint": {
"description": "Optional toxicity endp... | tox_rl_train | {
"ground_truth": "O=[Pd]"
} | {
"index": 65,
"input": "Please analyze the toxicity of the following molecule and propose a repaired molecule. Reason step by step, and you may use tools to assist your reasoning.\n\nAt the end, provide the final answer in the following format:\n<desc>...</desc>\n<repair>...</repair>\n\nHere, <desc> should describ... | tool_agent | O=[Pd] |
[
{
"content": "Please analyze the following molecule and propose a repaired molecule.\n\nYour goal is to find the best verified molecule that is feasible, \nsafer than the original molecule, and structurally similar to it.\n\nWhen calling a tool, the content inside <tool_call>...</tool_call> \nmust be a valid JS... | [
{
"function": {
"description": "Predict molecule safety score from SMILES.",
"name": "predict_toxicity",
"parameters": {
"additionalProperties": false,
"properties": {
"candidate_smiles": null,
"endpoint": {
"description": "Optional toxicity endp... | tox_rl_train | {
"ground_truth": "O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Pd+2]"
} | {
"index": 66,
"input": "Please analyze the toxicity of the following molecule and propose a repaired molecule. Reason step by step, and you may use tools to assist your reasoning.\n\nAt the end, provide the final answer in the following format:\n<desc>...</desc>\n<repair>...</repair>\n\nHere, <desc> should describ... | tool_agent | O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Pd+2] |
[
{
"content": "Please analyze the following molecule and propose a repaired molecule.\n\nYour goal is to find the best verified molecule that is feasible, \nsafer than the original molecule, and structurally similar to it.\n\nWhen calling a tool, the content inside <tool_call>...</tool_call> \nmust be a valid JS... | [
{
"function": {
"description": "Predict molecule safety score from SMILES.",
"name": "predict_toxicity",
"parameters": {
"additionalProperties": false,
"properties": {
"candidate_smiles": null,
"endpoint": {
"description": "Optional toxicity endp... | tox_rl_train | {
"ground_truth": "CC1(C(C1C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Br)Br)C"
} | {
"index": 67,
"input": "Please analyze the toxicity of the following molecule and propose a repaired molecule. Reason step by step, and you may use tools to assist your reasoning.\n\nAt the end, provide the final answer in the following format:\n<desc>...</desc>\n<repair>...</repair>\n\nHere, <desc> should describ... | tool_agent | CC1(C(C1C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Br)Br)C |
[
{
"content": "Please analyze the following molecule and propose a repaired molecule.\n\nYour goal is to find the best verified molecule that is feasible, \nsafer than the original molecule, and structurally similar to it.\n\nWhen calling a tool, the content inside <tool_call>...</tool_call> \nmust be a valid JS... | [
{
"function": {
"description": "Predict molecule safety score from SMILES.",
"name": "predict_toxicity",
"parameters": {
"additionalProperties": false,
"properties": {
"candidate_smiles": null,
"endpoint": {
"description": "Optional toxicity endp... | tox_rl_train | {
"ground_truth": "CC(C(=O)O)OC1=C(C=C(C=C1)Cl)Cl"
} | {
"index": 68,
"input": "Please analyze the toxicity of the following molecule and propose a repaired molecule. Reason step by step, and you may use tools to assist your reasoning.\n\nAt the end, provide the final answer in the following format:\n<desc>...</desc>\n<repair>...</repair>\n\nHere, <desc> should describ... | tool_agent | CC(C(=O)O)OC1=C(C=C(C=C1)Cl)Cl |
[
{
"content": "Please analyze the following molecule and propose a repaired molecule.\n\nYour goal is to find the best verified molecule that is feasible, \nsafer than the original molecule, and structurally similar to it.\n\nWhen calling a tool, the content inside <tool_call>...</tool_call> \nmust be a valid JS... | [
{
"function": {
"description": "Predict molecule safety score from SMILES.",
"name": "predict_toxicity",
"parameters": {
"additionalProperties": false,
"properties": {
"candidate_smiles": null,
"endpoint": {
"description": "Optional toxicity endp... | tox_rl_train | {
"ground_truth": "C1=CC(=C(C=C1C2=CC(=C(C=C2)N)Cl)Cl)N"
} | {
"index": 69,
"input": "Please analyze the toxicity of the following molecule and propose a repaired molecule. Reason step by step, and you may use tools to assist your reasoning.\n\nAt the end, provide the final answer in the following format:\n<desc>...</desc>\n<repair>...</repair>\n\nHere, <desc> should describ... | tool_agent | C1=CC(=C(C=C1C2=CC(=C(C=C2)N)Cl)Cl)N |
[
{
"content": "Please analyze the following molecule and propose a repaired molecule.\n\nYour goal is to find the best verified molecule that is feasible, \nsafer than the original molecule, and structurally similar to it.\n\nWhen calling a tool, the content inside <tool_call>...</tool_call> \nmust be a valid JS... | [
{
"function": {
"description": "Predict molecule safety score from SMILES.",
"name": "predict_toxicity",
"parameters": {
"additionalProperties": false,
"properties": {
"candidate_smiles": null,
"endpoint": {
"description": "Optional toxicity endp... | tox_rl_train | {
"ground_truth": "C1=CC(=C(C=C1Cl)Cl)OCC(=O)O"
} | {
"index": 70,
"input": "Please analyze the toxicity of the following molecule and propose a repaired molecule. Reason step by step, and you may use tools to assist your reasoning.\n\nAt the end, provide the final answer in the following format:\n<desc>...</desc>\n<repair>...</repair>\n\nHere, <desc> should describ... | tool_agent | C1=CC(=C(C=C1Cl)Cl)OCC(=O)O |
[
{
"content": "Please analyze the following molecule and propose a repaired molecule.\n\nYour goal is to find the best verified molecule that is feasible, \nsafer than the original molecule, and structurally similar to it.\n\nWhen calling a tool, the content inside <tool_call>...</tool_call> \nmust be a valid JS... | [
{
"function": {
"description": "Predict molecule safety score from SMILES.",
"name": "predict_toxicity",
"parameters": {
"additionalProperties": false,
"properties": {
"candidate_smiles": null,
"endpoint": {
"description": "Optional toxicity endp... | tox_rl_train | {
"ground_truth": "Cl[Pd-2](Cl)(Cl)Cl.[NH4+].[NH4+]"
} | {
"index": 71,
"input": "Please analyze the toxicity of the following molecule and propose a repaired molecule. Reason step by step, and you may use tools to assist your reasoning.\n\nAt the end, provide the final answer in the following format:\n<desc>...</desc>\n<repair>...</repair>\n\nHere, <desc> should describ... | tool_agent | Cl[Pd-2](Cl)(Cl)Cl.[NH4+].[NH4+] |
[
{
"content": "Please analyze the following molecule and propose a repaired molecule.\n\nYour goal is to find the best verified molecule that is feasible, \nsafer than the original molecule, and structurally similar to it.\n\nWhen calling a tool, the content inside <tool_call>...</tool_call> \nmust be a valid JS... | [
{
"function": {
"description": "Predict molecule safety score from SMILES.",
"name": "predict_toxicity",
"parameters": {
"additionalProperties": false,
"properties": {
"candidate_smiles": null,
"endpoint": {
"description": "Optional toxicity endp... | tox_rl_train | {
"ground_truth": "C(CCl)Cl"
} | {
"index": 72,
"input": "Please analyze the toxicity of the following molecule and propose a repaired molecule. Reason step by step, and you may use tools to assist your reasoning.\n\nAt the end, provide the final answer in the following format:\n<desc>...</desc>\n<repair>...</repair>\n\nHere, <desc> should describ... | tool_agent | C(CCl)Cl |
[
{
"content": "Please analyze the following molecule and propose a repaired molecule.\n\nYour goal is to find the best verified molecule that is feasible, \nsafer than the original molecule, and structurally similar to it.\n\nWhen calling a tool, the content inside <tool_call>...</tool_call> \nmust be a valid JS... | [
{
"function": {
"description": "Predict molecule safety score from SMILES.",
"name": "predict_toxicity",
"parameters": {
"additionalProperties": false,
"properties": {
"candidate_smiles": null,
"endpoint": {
"description": "Optional toxicity endp... | tox_rl_train | {
"ground_truth": "C1C2C3C(C1C4C2O4)C5(C(=C(C3(C5(Cl)Cl)Cl)Cl)Cl)Cl"
} | {
"index": 73,
"input": "Please analyze the toxicity of the following molecule and propose a repaired molecule. Reason step by step, and you may use tools to assist your reasoning.\n\nAt the end, provide the final answer in the following format:\n<desc>...</desc>\n<repair>...</repair>\n\nHere, <desc> should describ... | tool_agent | C1C2C3C(C1C4C2O4)C5(C(=C(C3(C5(Cl)Cl)Cl)Cl)Cl)Cl |
[
{
"content": "Please analyze the following molecule and propose a repaired molecule.\n\nYour goal is to find the best verified molecule that is feasible, \nsafer than the original molecule, and structurally similar to it.\n\nWhen calling a tool, the content inside <tool_call>...</tool_call> \nmust be a valid JS... | [
{
"function": {
"description": "Predict molecule safety score from SMILES.",
"name": "predict_toxicity",
"parameters": {
"additionalProperties": false,
"properties": {
"candidate_smiles": null,
"endpoint": {
"description": "Optional toxicity endp... | tox_rl_train | {
"ground_truth": "CCC(C(CC(C)N(C)C)(C1=CC=CC=C1)C2=CC=CC=C2)OC(=O)C.Cl"
} | {
"index": 74,
"input": "Please analyze the toxicity of the following molecule and propose a repaired molecule. Reason step by step, and you may use tools to assist your reasoning.\n\nAt the end, provide the final answer in the following format:\n<desc>...</desc>\n<repair>...</repair>\n\nHere, <desc> should describ... | tool_agent | CCC(C(CC(C)N(C)C)(C1=CC=CC=C1)C2=CC=CC=C2)OC(=O)C.Cl |
[
{
"content": "Please analyze the following molecule and propose a repaired molecule.\n\nYour goal is to find the best verified molecule that is feasible, \nsafer than the original molecule, and structurally similar to it.\n\nWhen calling a tool, the content inside <tool_call>...</tool_call> \nmust be a valid JS... | [
{
"function": {
"description": "Predict molecule safety score from SMILES.",
"name": "predict_toxicity",
"parameters": {
"additionalProperties": false,
"properties": {
"candidate_smiles": null,
"endpoint": {
"description": "Optional toxicity endp... | tox_rl_train | {
"ground_truth": "Cl[Pd-2](Cl)(Cl)(Cl)(Cl)Cl.[NH4+].[NH4+]"
} | {
"index": 75,
"input": "Please analyze the toxicity of the following molecule and propose a repaired molecule. Reason step by step, and you may use tools to assist your reasoning.\n\nAt the end, provide the final answer in the following format:\n<desc>...</desc>\n<repair>...</repair>\n\nHere, <desc> should describ... | tool_agent | Cl[Pd-2](Cl)(Cl)(Cl)(Cl)Cl.[NH4+].[NH4+] |
[
{
"content": "Please analyze the following molecule and propose a repaired molecule.\n\nYour goal is to find the best verified molecule that is feasible, \nsafer than the original molecule, and structurally similar to it.\n\nWhen calling a tool, the content inside <tool_call>...</tool_call> \nmust be a valid JS... | [
{
"function": {
"description": "Predict molecule safety score from SMILES.",
"name": "predict_toxicity",
"parameters": {
"additionalProperties": false,
"properties": {
"candidate_smiles": null,
"endpoint": {
"description": "Optional toxicity endp... | tox_rl_train | {
"ground_truth": "c1ccc([PH](c2ccccc2)(c2ccccc2)[Pd]([PH](c2ccccc2)(c2ccccc2)c2ccccc2)([PH](c2ccccc2)(c2ccccc2)c2ccccc2)[PH](c2ccccc2)(c2ccccc2)c2ccccc2)cc1"
} | {
"index": 76,
"input": "Please analyze the toxicity of the following molecule and propose a repaired molecule. Reason step by step, and you may use tools to assist your reasoning.\n\nAt the end, provide the final answer in the following format:\n<desc>...</desc>\n<repair>...</repair>\n\nHere, <desc> should describ... | tool_agent | c1ccc([PH](c2ccccc2)(c2ccccc2)[Pd]([PH](c2ccccc2)(c2ccccc2)c2ccccc2)([PH](c2ccccc2)(c2ccccc2)c2ccccc2)[PH](c2ccccc2)(c2ccccc2)c2ccccc2)cc1 |
[
{
"content": "Please analyze the following molecule and propose a repaired molecule.\n\nYour goal is to find the best verified molecule that is feasible, \nsafer than the original molecule, and structurally similar to it.\n\nWhen calling a tool, the content inside <tool_call>...</tool_call> \nmust be a valid JS... | [
{
"function": {
"description": "Predict molecule safety score from SMILES.",
"name": "predict_toxicity",
"parameters": {
"additionalProperties": false,
"properties": {
"candidate_smiles": null,
"endpoint": {
"description": "Optional toxicity endp... | tox_rl_train | {
"ground_truth": "N[Pd](N)(Cl)Cl"
} | {
"index": 77,
"input": "Please analyze the toxicity of the following molecule and propose a repaired molecule. Reason step by step, and you may use tools to assist your reasoning.\n\nAt the end, provide the final answer in the following format:\n<desc>...</desc>\n<repair>...</repair>\n\nHere, <desc> should describ... | tool_agent | N[Pd](N)(Cl)Cl |
[
{
"content": "Please analyze the following molecule and propose a repaired molecule.\n\nYour goal is to find the best verified molecule that is feasible, \nsafer than the original molecule, and structurally similar to it.\n\nWhen calling a tool, the content inside <tool_call>...</tool_call> \nmust be a valid JS... | [
{
"function": {
"description": "Predict molecule safety score from SMILES.",
"name": "predict_toxicity",
"parameters": {
"additionalProperties": false,
"properties": {
"candidate_smiles": null,
"endpoint": {
"description": "Optional toxicity endp... | tox_rl_train | {
"ground_truth": "Cl[Pd]Cl.[C-]1=[C-]CC[C-]=[C-]CC1"
} | {
"index": 78,
"input": "Please analyze the toxicity of the following molecule and propose a repaired molecule. Reason step by step, and you may use tools to assist your reasoning.\n\nAt the end, provide the final answer in the following format:\n<desc>...</desc>\n<repair>...</repair>\n\nHere, <desc> should describ... | tool_agent | Cl[Pd]Cl.[C-]1=[C-]CC[C-]=[C-]CC1 |
[
{
"content": "Please analyze the following molecule and propose a repaired molecule.\n\nYour goal is to find the best verified molecule that is feasible, \nsafer than the original molecule, and structurally similar to it.\n\nWhen calling a tool, the content inside <tool_call>...</tool_call> \nmust be a valid JS... | [
{
"function": {
"description": "Predict molecule safety score from SMILES.",
"name": "predict_toxicity",
"parameters": {
"additionalProperties": false,
"properties": {
"candidate_smiles": null,
"endpoint": {
"description": "Optional toxicity endp... | tox_rl_train | {
"ground_truth": "CC1=C2C=CC3=CC=CC=C3C2=C(C4=CC=CC=C14)C"
} | {
"index": 79,
"input": "Please analyze the toxicity of the following molecule and propose a repaired molecule. Reason step by step, and you may use tools to assist your reasoning.\n\nAt the end, provide the final answer in the following format:\n<desc>...</desc>\n<repair>...</repair>\n\nHere, <desc> should describ... | tool_agent | CC1=C2C=CC3=CC=CC=C3C2=C(C4=CC=CC=C14)C |
[
{
"content": "Please analyze the following molecule and propose a repaired molecule.\n\nYour goal is to find the best verified molecule that is feasible, \nsafer than the original molecule, and structurally similar to it.\n\nWhen calling a tool, the content inside <tool_call>...</tool_call> \nmust be a valid JS... | [
{
"function": {
"description": "Predict molecule safety score from SMILES.",
"name": "predict_toxicity",
"parameters": {
"additionalProperties": false,
"properties": {
"candidate_smiles": null,
"endpoint": {
"description": "Optional toxicity endp... | tox_rl_train | {
"ground_truth": "N.N.O=NO.O=NO.[Pd]"
} | {
"index": 80,
"input": "Please analyze the toxicity of the following molecule and propose a repaired molecule. Reason step by step, and you may use tools to assist your reasoning.\n\nAt the end, provide the final answer in the following format:\n<desc>...</desc>\n<repair>...</repair>\n\nHere, <desc> should describ... | tool_agent | N.N.O=NO.O=NO.[Pd] |
[
{
"content": "Please analyze the following molecule and propose a repaired molecule.\n\nYour goal is to find the best verified molecule that is feasible, \nsafer than the original molecule, and structurally similar to it.\n\nWhen calling a tool, the content inside <tool_call>...</tool_call> \nmust be a valid JS... | [
{
"function": {
"description": "Predict molecule safety score from SMILES.",
"name": "predict_toxicity",
"parameters": {
"additionalProperties": false,
"properties": {
"candidate_smiles": null,
"endpoint": {
"description": "Optional toxicity endp... | tox_rl_train | {
"ground_truth": "CC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-]"
} | {
"index": 81,
"input": "Please analyze the toxicity of the following molecule and propose a repaired molecule. Reason step by step, and you may use tools to assist your reasoning.\n\nAt the end, provide the final answer in the following format:\n<desc>...</desc>\n<repair>...</repair>\n\nHere, <desc> should describ... | tool_agent | CC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-] |
[
{
"content": "Please analyze the following molecule and propose a repaired molecule.\n\nYour goal is to find the best verified molecule that is feasible, \nsafer than the original molecule, and structurally similar to it.\n\nWhen calling a tool, the content inside <tool_call>...</tool_call> \nmust be a valid JS... | [
{
"function": {
"description": "Predict molecule safety score from SMILES.",
"name": "predict_toxicity",
"parameters": {
"additionalProperties": false,
"properties": {
"candidate_smiles": null,
"endpoint": {
"description": "Optional toxicity endp... | tox_rl_train | {
"ground_truth": "Cl[PdH2](Cl)(Cl)Cl"
} | {
"index": 82,
"input": "Please analyze the toxicity of the following molecule and propose a repaired molecule. Reason step by step, and you may use tools to assist your reasoning.\n\nAt the end, provide the final answer in the following format:\n<desc>...</desc>\n<repair>...</repair>\n\nHere, <desc> should describ... | tool_agent | Cl[PdH2](Cl)(Cl)Cl |
[
{
"content": "Please analyze the following molecule and propose a repaired molecule.\n\nYour goal is to find the best verified molecule that is feasible, \nsafer than the original molecule, and structurally similar to it.\n\nWhen calling a tool, the content inside <tool_call>...</tool_call> \nmust be a valid JS... | [
{
"function": {
"description": "Predict molecule safety score from SMILES.",
"name": "predict_toxicity",
"parameters": {
"additionalProperties": false,
"properties": {
"candidate_smiles": null,
"endpoint": {
"description": "Optional toxicity endp... | tox_rl_train | {
"ground_truth": "Cl[Pd-2](Cl)(Cl)(Cl)(Cl)Cl.[K+].[K+]"
} | {
"index": 83,
"input": "Please analyze the toxicity of the following molecule and propose a repaired molecule. Reason step by step, and you may use tools to assist your reasoning.\n\nAt the end, provide the final answer in the following format:\n<desc>...</desc>\n<repair>...</repair>\n\nHere, <desc> should describ... | tool_agent | Cl[Pd-2](Cl)(Cl)(Cl)(Cl)Cl.[K+].[K+] |
[
{
"content": "Please analyze the following molecule and propose a repaired molecule.\n\nYour goal is to find the best verified molecule that is feasible, \nsafer than the original molecule, and structurally similar to it.\n\nWhen calling a tool, the content inside <tool_call>...</tool_call> \nmust be a valid JS... | [
{
"function": {
"description": "Predict molecule safety score from SMILES.",
"name": "predict_toxicity",
"parameters": {
"additionalProperties": false,
"properties": {
"candidate_smiles": null,
"endpoint": {
"description": "Optional toxicity endp... | tox_rl_train | {
"ground_truth": "CC12CCC3C(C1CCC2O)CCC4=C3C=CC(=C4)O"
} | {
"index": 84,
"input": "Please analyze the toxicity of the following molecule and propose a repaired molecule. Reason step by step, and you may use tools to assist your reasoning.\n\nAt the end, provide the final answer in the following format:\n<desc>...</desc>\n<repair>...</repair>\n\nHere, <desc> should describ... | tool_agent | CC12CCC3C(C1CCC2O)CCC4=C3C=CC(=C4)O |
[
{
"content": "Please analyze the following molecule and propose a repaired molecule.\n\nYour goal is to find the best verified molecule that is feasible, \nsafer than the original molecule, and structurally similar to it.\n\nWhen calling a tool, the content inside <tool_call>...</tool_call> \nmust be a valid JS... | [
{
"function": {
"description": "Predict molecule safety score from SMILES.",
"name": "predict_toxicity",
"parameters": {
"additionalProperties": false,
"properties": {
"candidate_smiles": null,
"endpoint": {
"description": "Optional toxicity endp... | tox_rl_train | {
"ground_truth": "Cl[Pd]Cl.N.N.N.N"
} | {
"index": 85,
"input": "Please analyze the toxicity of the following molecule and propose a repaired molecule. Reason step by step, and you may use tools to assist your reasoning.\n\nAt the end, provide the final answer in the following format:\n<desc>...</desc>\n<repair>...</repair>\n\nHere, <desc> should describ... | tool_agent | Cl[Pd]Cl.N.N.N.N |
[
{
"content": "Please analyze the following molecule and propose a repaired molecule.\n\nYour goal is to find the best verified molecule that is feasible, \nsafer than the original molecule, and structurally similar to it.\n\nWhen calling a tool, the content inside <tool_call>...</tool_call> \nmust be a valid JS... | [
{
"function": {
"description": "Predict molecule safety score from SMILES.",
"name": "predict_toxicity",
"parameters": {
"additionalProperties": false,
"properties": {
"candidate_smiles": null,
"endpoint": {
"description": "Optional toxicity endp... | tox_rl_train | {
"ground_truth": "CC12CCC3C(C1CCC2(C#C)O)CCC4=C3C=CC(=C4)O"
} | {
"index": 86,
"input": "Please analyze the toxicity of the following molecule and propose a repaired molecule. Reason step by step, and you may use tools to assist your reasoning.\n\nAt the end, provide the final answer in the following format:\n<desc>...</desc>\n<repair>...</repair>\n\nHere, <desc> should describ... | tool_agent | CC12CCC3C(C1CCC2(C#C)O)CCC4=C3C=CC(=C4)O |
[
{
"content": "Please analyze the following molecule and propose a repaired molecule.\n\nYour goal is to find the best verified molecule that is feasible, \nsafer than the original molecule, and structurally similar to it.\n\nWhen calling a tool, the content inside <tool_call>...</tool_call> \nmust be a valid JS... | [
{
"function": {
"description": "Predict molecule safety score from SMILES.",
"name": "predict_toxicity",
"parameters": {
"additionalProperties": false,
"properties": {
"candidate_smiles": null,
"endpoint": {
"description": "Optional toxicity endp... | tox_rl_train | {
"ground_truth": "O=S(=O)([O-])[O-].[Pd+2]"
} | {
"index": 87,
"input": "Please analyze the toxicity of the following molecule and propose a repaired molecule. Reason step by step, and you may use tools to assist your reasoning.\n\nAt the end, provide the final answer in the following format:\n<desc>...</desc>\n<repair>...</repair>\n\nHere, <desc> should describ... | tool_agent | O=S(=O)([O-])[O-].[Pd+2] |
[
{
"content": "Please analyze the following molecule and propose a repaired molecule.\n\nYour goal is to find the best verified molecule that is feasible, \nsafer than the original molecule, and structurally similar to it.\n\nWhen calling a tool, the content inside <tool_call>...</tool_call> \nmust be a valid JS... | [
{
"function": {
"description": "Predict molecule safety score from SMILES.",
"name": "predict_toxicity",
"parameters": {
"additionalProperties": false,
"properties": {
"candidate_smiles": null,
"endpoint": {
"description": "Optional toxicity endp... | tox_rl_train | {
"ground_truth": "C1C2C3C(C1C4C2O4)C5(C(=C(C3(C5(Cl)Cl)Cl)Cl)Cl)Cl"
} | {
"index": 88,
"input": "Please analyze the toxicity of the following molecule and propose a repaired molecule. Reason step by step, and you may use tools to assist your reasoning.\n\nAt the end, provide the final answer in the following format:\n<desc>...</desc>\n<repair>...</repair>\n\nHere, <desc> should describ... | tool_agent | C1C2C3C(C1C4C2O4)C5(C(=C(C3(C5(Cl)Cl)Cl)Cl)Cl)Cl |
[
{
"content": "Please analyze the following molecule and propose a repaired molecule.\n\nYour goal is to find the best verified molecule that is feasible, \nsafer than the original molecule, and structurally similar to it.\n\nWhen calling a tool, the content inside <tool_call>...</tool_call> \nmust be a valid JS... | [
{
"function": {
"description": "Predict molecule safety score from SMILES.",
"name": "predict_toxicity",
"parameters": {
"additionalProperties": false,
"properties": {
"candidate_smiles": null,
"endpoint": {
"description": "Optional toxicity endp... | tox_rl_train | {
"ground_truth": "Cl[Pd-2](Cl)(Cl)Cl.[Na+].[Na+]"
} | {
"index": 89,
"input": "Please analyze the toxicity of the following molecule and propose a repaired molecule. Reason step by step, and you may use tools to assist your reasoning.\n\nAt the end, provide the final answer in the following format:\n<desc>...</desc>\n<repair>...</repair>\n\nHere, <desc> should describ... | tool_agent | Cl[Pd-2](Cl)(Cl)Cl.[Na+].[Na+] |
[
{
"content": "Please analyze the following molecule and propose a repaired molecule.\n\nYour goal is to find the best verified molecule that is feasible, \nsafer than the original molecule, and structurally similar to it.\n\nWhen calling a tool, the content inside <tool_call>...</tool_call> \nmust be a valid JS... | [
{
"function": {
"description": "Predict molecule safety score from SMILES.",
"name": "predict_toxicity",
"parameters": {
"additionalProperties": false,
"properties": {
"candidate_smiles": null,
"endpoint": {
"description": "Optional toxicity endp... | tox_rl_train | {
"ground_truth": "CCC1=CC=CC=C1"
} | {
"index": 90,
"input": "Please analyze the toxicity of the following molecule and propose a repaired molecule. Reason step by step, and you may use tools to assist your reasoning.\n\nAt the end, provide the final answer in the following format:\n<desc>...</desc>\n<repair>...</repair>\n\nHere, <desc> should describ... | tool_agent | CCC1=CC=CC=C1 |
[
{
"content": "Please analyze the following molecule and propose a repaired molecule.\n\nYour goal is to find the best verified molecule that is feasible, \nsafer than the original molecule, and structurally similar to it.\n\nWhen calling a tool, the content inside <tool_call>...</tool_call> \nmust be a valid JS... | [
{
"function": {
"description": "Predict molecule safety score from SMILES.",
"name": "predict_toxicity",
"parameters": {
"additionalProperties": false,
"properties": {
"candidate_smiles": null,
"endpoint": {
"description": "Optional toxicity endp... | tox_rl_train | {
"ground_truth": "C#C[Ag]"
} | {
"index": 91,
"input": "Please analyze the toxicity of the following molecule and propose a repaired molecule. Reason step by step, and you may use tools to assist your reasoning.\n\nAt the end, provide the final answer in the following format:\n<desc>...</desc>\n<repair>...</repair>\n\nHere, <desc> should describ... | tool_agent | C#C[Ag] |
[
{
"content": "Please analyze the following molecule and propose a repaired molecule.\n\nYour goal is to find the best verified molecule that is feasible, \nsafer than the original molecule, and structurally similar to it.\n\nWhen calling a tool, the content inside <tool_call>...</tool_call> \nmust be a valid JS... | [
{
"function": {
"description": "Predict molecule safety score from SMILES.",
"name": "predict_toxicity",
"parameters": {
"additionalProperties": false,
"properties": {
"candidate_smiles": null,
"endpoint": {
"description": "Optional toxicity endp... | tox_rl_train | {
"ground_truth": "N.N.N.N.O=C(O)O[Pd]OC(=O)O"
} | {
"index": 92,
"input": "Please analyze the toxicity of the following molecule and propose a repaired molecule. Reason step by step, and you may use tools to assist your reasoning.\n\nAt the end, provide the final answer in the following format:\n<desc>...</desc>\n<repair>...</repair>\n\nHere, <desc> should describ... | tool_agent | N.N.N.N.O=C(O)O[Pd]OC(=O)O |
[
{
"content": "Please analyze the following molecule and propose a repaired molecule.\n\nYour goal is to find the best verified molecule that is feasible, \nsafer than the original molecule, and structurally similar to it.\n\nWhen calling a tool, the content inside <tool_call>...</tool_call> \nmust be a valid JS... | [
{
"function": {
"description": "Predict molecule safety score from SMILES.",
"name": "predict_toxicity",
"parameters": {
"additionalProperties": false,
"properties": {
"candidate_smiles": null,
"endpoint": {
"description": "Optional toxicity endp... | tox_rl_train | {
"ground_truth": "C(CO)O"
} | {
"index": 93,
"input": "Please analyze the toxicity of the following molecule and propose a repaired molecule. Reason step by step, and you may use tools to assist your reasoning.\n\nAt the end, provide the final answer in the following format:\n<desc>...</desc>\n<repair>...</repair>\n\nHere, <desc> should describ... | tool_agent | C(CO)O |
[
{
"content": "Please analyze the following molecule and propose a repaired molecule.\n\nYour goal is to find the best verified molecule that is feasible, \nsafer than the original molecule, and structurally similar to it.\n\nWhen calling a tool, the content inside <tool_call>...</tool_call> \nmust be a valid JS... | [
{
"function": {
"description": "Predict molecule safety score from SMILES.",
"name": "predict_toxicity",
"parameters": {
"additionalProperties": false,
"properties": {
"candidate_smiles": null,
"endpoint": {
"description": "Optional toxicity endp... | tox_rl_train | {
"ground_truth": "[N-]=[N+]=N[Ag]"
} | {
"index": 94,
"input": "Please analyze the toxicity of the following molecule and propose a repaired molecule. Reason step by step, and you may use tools to assist your reasoning.\n\nAt the end, provide the final answer in the following format:\n<desc>...</desc>\n<repair>...</repair>\n\nHere, <desc> should describ... | tool_agent | [N-]=[N+]=N[Ag] |
[
{
"content": "Please analyze the following molecule and propose a repaired molecule.\n\nYour goal is to find the best verified molecule that is feasible, \nsafer than the original molecule, and structurally similar to it.\n\nWhen calling a tool, the content inside <tool_call>...</tool_call> \nmust be a valid JS... | [
{
"function": {
"description": "Predict molecule safety score from SMILES.",
"name": "predict_toxicity",
"parameters": {
"additionalProperties": false,
"properties": {
"candidate_smiles": null,
"endpoint": {
"description": "Optional toxicity endp... | tox_rl_train | {
"ground_truth": "CC1=C(C=CC(=C1)OP(=S)(OC)OC)SC"
} | {
"index": 95,
"input": "Please analyze the toxicity of the following molecule and propose a repaired molecule. Reason step by step, and you may use tools to assist your reasoning.\n\nAt the end, provide the final answer in the following format:\n<desc>...</desc>\n<repair>...</repair>\n\nHere, <desc> should describ... | tool_agent | CC1=C(C=CC(=C1)OP(=S)(OC)OC)SC |
[
{
"content": "Please analyze the following molecule and propose a repaired molecule.\n\nYour goal is to find the best verified molecule that is feasible, \nsafer than the original molecule, and structurally similar to it.\n\nWhen calling a tool, the content inside <tool_call>...</tool_call> \nmust be a valid JS... | [
{
"function": {
"description": "Predict molecule safety score from SMILES.",
"name": "predict_toxicity",
"parameters": {
"additionalProperties": false,
"properties": {
"candidate_smiles": null,
"endpoint": {
"description": "Optional toxicity endp... | tox_rl_train | {
"ground_truth": "C1=CC(=C(C=C1F)F)C(CN2C=NC=N2)(CN3C=NC=N3)O"
} | {
"index": 96,
"input": "Please analyze the toxicity of the following molecule and propose a repaired molecule. Reason step by step, and you may use tools to assist your reasoning.\n\nAt the end, provide the final answer in the following format:\n<desc>...</desc>\n<repair>...</repair>\n\nHere, <desc> should describ... | tool_agent | C1=CC(=C(C=C1F)F)C(CN2C=NC=N2)(CN3C=NC=N3)O |
[
{
"content": "Please analyze the following molecule and propose a repaired molecule.\n\nYour goal is to find the best verified molecule that is feasible, \nsafer than the original molecule, and structurally similar to it.\n\nWhen calling a tool, the content inside <tool_call>...</tool_call> \nmust be a valid JS... | [
{
"function": {
"description": "Predict molecule safety score from SMILES.",
"name": "predict_toxicity",
"parameters": {
"additionalProperties": false,
"properties": {
"candidate_smiles": null,
"endpoint": {
"description": "Optional toxicity endp... | tox_rl_train | {
"ground_truth": "C1(C(C(C(C(C1Cl)Cl)Cl)Cl)Cl)Cl"
} | {
"index": 97,
"input": "Please analyze the toxicity of the following molecule and propose a repaired molecule. Reason step by step, and you may use tools to assist your reasoning.\n\nAt the end, provide the final answer in the following format:\n<desc>...</desc>\n<repair>...</repair>\n\nHere, <desc> should describ... | tool_agent | C1(C(C(C(C(C1Cl)Cl)Cl)Cl)Cl)Cl |
[
{
"content": "Please analyze the following molecule and propose a repaired molecule.\n\nYour goal is to find the best verified molecule that is feasible, \nsafer than the original molecule, and structurally similar to it.\n\nWhen calling a tool, the content inside <tool_call>...</tool_call> \nmust be a valid JS... | [
{
"function": {
"description": "Predict molecule safety score from SMILES.",
"name": "predict_toxicity",
"parameters": {
"additionalProperties": false,
"properties": {
"candidate_smiles": null,
"endpoint": {
"description": "Optional toxicity endp... | tox_rl_train | {
"ground_truth": "CCCCC(CC)COC(=O)C1=CC=CC=C1C(=O)OCC(CC)CCCC"
} | {
"index": 98,
"input": "Please analyze the toxicity of the following molecule and propose a repaired molecule. Reason step by step, and you may use tools to assist your reasoning.\n\nAt the end, provide the final answer in the following format:\n<desc>...</desc>\n<repair>...</repair>\n\nHere, <desc> should describ... | tool_agent | CCCCC(CC)COC(=O)C1=CC=CC=C1C(=O)OCC(CC)CCCC |
[
{
"content": "Please analyze the following molecule and propose a repaired molecule.\n\nYour goal is to find the best verified molecule that is feasible, \nsafer than the original molecule, and structurally similar to it.\n\nWhen calling a tool, the content inside <tool_call>...</tool_call> \nmust be a valid JS... | [
{
"function": {
"description": "Predict molecule safety score from SMILES.",
"name": "predict_toxicity",
"parameters": {
"additionalProperties": false,
"properties": {
"candidate_smiles": null,
"endpoint": {
"description": "Optional toxicity endp... | tox_rl_train | {
"ground_truth": "O=C(O[Ag])O[Ag]"
} | {
"index": 99,
"input": "Please analyze the toxicity of the following molecule and propose a repaired molecule. Reason step by step, and you may use tools to assist your reasoning.\n\nAt the end, provide the final answer in the following format:\n<desc>...</desc>\n<repair>...</repair>\n\nHere, <desc> should describ... | tool_agent | O=C(O[Ag])O[Ag] |
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