alterlab-datamol

SKILLWorkflowcommunity
v0.0.0AlterLab-IEUMITUpdated 3mo agoSource →

Wraps RDKit in a high-level, pandas-friendly datamol interface with sensible defaults for everyday drug discovery — SMILES/SDF loading into DataFrames, molecule standardization, descriptors, fingerprints, Butina clustering, 3D conformer generation, scaffold analysis, and parallel batch processing, r

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3mo agoLast update
Skill
AuthorAlterLab-IEU
Version0.0.0
LicenseMIT
CategoryWorkflow
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About

Wraps RDKit in a high-level, pandas-friendly datamol interface with sensible defaults for everyday drug discovery — SMILES/SDF loading into DataFrames, molecule standardization, descriptors, fingerprints, Butina clustering, 3D conformer generation, scaffold analysis, and parallel batch processing, returning native rdkit.Chem.Mol objects. Use when running standard cheminformatics pipelines on molec

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