skills/claude-scientific-skills
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Timothy Kassis
2025-10-20 16:19:48 -07:00
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scientific-packages/rdkit/SKILL.md
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name: rdkit
description: Comprehensive cheminformatics toolkit for molecular manipulation, analysis, and visualization. Use this skill when working with chemical structures (SMILES, MOL files, SDF), calculating molecular descriptors, performing substructure searches, generating fingerprints, visualizing molecules, processing chemical reactions, or conducting drug discovery workflows.
description: Comprehensive cheminformatics toolkit for molecular manipulation, analysis, and visualization. Use this skill when working with chemical structures (SMILES, MOL files, SDF, InChI), calculating molecular descriptors (molecular weight, LogP, TPSA, HBD/HBA), performing substructure searches with SMARTS patterns, generating molecular fingerprints (Morgan, RDKit, MACCS), visualizing molecules, processing chemical reactions, conducting drug discovery workflows, generating 2D/3D coordinates, calculating molecular similarity, clustering compounds, standardizing molecules, analyzing pharmacophores, or any cheminformatics/computational chemistry tasks involving molecular data processing, structure-activity relationships, virtual screening, or chemical informatics analysis.
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# RDKit Cheminformatics Toolkit