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deep-principle
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science_biology

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Dataset card Data Studio Files Files and versions

DeepPrinciple commited on Aug 19, 2025

Commit

3933484

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verified ·

1 Parent(s): 84f0afc

Upload descriptor_prediction.csv

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descriptor_prediction.csv +2 -2

descriptor_prediction.csv CHANGED Viewed

@@ -245,7 +245,7 @@ HBA: <number>
 Now answer the following:
-Input SMILES: O=S(=O)([O-])c1ccc(-c2c3nc(c(-c4ccc(S(=O)(=O)[O-])cc4)c4ccc(s4)c(-c4ccc(S(=O)(=O)[O-])cc4)c4nc(c(-c5ccc(S(=O)(=O)[O-])cc5)c5ccc2s5)C=C4)C=C3)cc1.[Na+].[Na+].[Na+].[Na+]",O=S(=O)([O-])c1ccc(-c2c3nc(c(-c4ccc(S(=O)(=O)[O-])cc4)c4ccc(s4)c(-c4ccc(S(=O)(=O)[O-])cc4)c4nc(c(-c5ccc(S(=O)(=O)[O-])cc5)c5ccc2s5)C=C4)C=C3)cc1.[Na+].[Na+].[Na+].[Na+],4,14,1057.04,9.78,Biology,medium,Advance Reasoning,Descriptor Prediction,ChEMBL DB
 "You are a professional chemist. Your task is to analyze the SMILES representation of a molecule and predict its key molecular descriptors.
 Please strictly follow the output format shown in the examples. Do not provide any explanation or extra text.
@@ -283,7 +283,7 @@ HBA: <number>
 Now answer the following:
-Input SMILES: CC[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)c1cnccn1)[C@@H](C)CC)C(=O)C(=O)NCC(=O)NS(=O)(=O)c1cccc(-c2ccccc2)c1",CC[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)c1cnccn1)[C@@H](C)CC)C(=O)C(=O)NCC(=O)NS(=O)(=O)c1cccc(-c2ccccc2)c1,6,17,889.09,3.36,Biology,medium,Advance Reasoning,Descriptor Prediction,ChEMBL DB
 "You are a professional chemist. Your task is to analyze the SMILES representation of a molecule and predict its key molecular descriptors.
 Please strictly follow the output format shown in the examples. Do not provide any explanation or extra text.

 Now answer the following:
+Input SMILES: O=S(=O)([O-])c1ccc(-c2c3nc(c(-c4ccc(S(=O)(=O)[O-])cc4)c4ccc(s4)c(-c4ccc(S(=O)(=O)[O-])cc4)c4nc(c(-c5ccc(S(=O)(=O)[O-])cc5)c5ccc2s5)C=C4)C=C3)cc1.[Na+].[Na+].[Na+].[Na+]",O=S(=O)([O-])c1ccc(-c2c3nc(c(-c4ccc(S(=O)(=O)[O-])cc4)c4ccc(s4)c(-c4ccc(S(=O)(=O)[O-])cc4)c4nc(c(-c5ccc(S(=O)(=O)[O-])cc5)c5ccc2s5)C=C4)C=C3)cc1.[Na+].[Na+].[Na+].[Na+],0,16,1057.04,9.78,Biology,medium,Advance Reasoning,Descriptor Prediction,ChEMBL DB
 "You are a professional chemist. Your task is to analyze the SMILES representation of a molecule and predict its key molecular descriptors.
 Please strictly follow the output format shown in the examples. Do not provide any explanation or extra text.
 Now answer the following:
+Input SMILES: CC[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)c1cnccn1)[C@@H](C)CC)C(=O)C(=O)NCC(=O)NS(=O)(=O)c1cccc(-c2ccccc2)c1",CC[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)c1cnccn1)[C@@H](C)CC)C(=O)C(=O)NCC(=O)NS(=O)(=O)c1cccc(-c2ccccc2)c1,6,11,889.09,3.36,Biology,medium,Advance Reasoning,Descriptor Prediction,ChEMBL DB
 "You are a professional chemist. Your task is to analyze the SMILES representation of a molecule and predict its key molecular descriptors.
 Please strictly follow the output format shown in the examples. Do not provide any explanation or extra text.