datamol

Name: datamol
Rating: 5 (1 reviews)
Author: LeoLin990405

Pythonic wrapper around RDKit with simplified interface and sensible defaults. Preferred for standard drug discovery including SMILES parsing, standardization, descriptors, fingerprints, clustering, 3D conformers, parallel processing. Returns native rdkit.Chem.Mol objects. For advanced control or custom parameters, use rdkit directly.

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View on GitHub ↗License: MIT

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#python #ai

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Datamol Cheminformatics Skill

Overview

Datamol is a Python library that provides a lightweight, Pythonic abstraction layer over RDKit for molecular cheminformatics. Simplify complex molecular operations with sensible defaults, efficient parallelization, and modern I/O capabilities. All molecular objects are native rdkit.Chem.Mol instances, ensuring full compatibility with the RDKit ecosystem.

Key capabilities:

Molecular format conversion (SMILES, SELFIES, InChI)
Structure stand

[Description truncada. Veja o README completo no GitHub.]

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