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 |
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