Results for “rdkit”
4 skills
lingxling rdkit
Provides guidance for using RDKit to read and write molecular structures, calculate descriptors, generate fingerprints, perform substructure searches, and handle chemical reactions.
253 · bundle
lingxling datamol
Pythonic wrapper around RDKit for cheminformatics, simplifying SMILES parsing, standardization, descriptors, fingerprints, clustering, 3D conformers, and parallel processing while returning native rdkit.Chem.Mol objects.
253 · bundle
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lingxling molfeat
Convert chemical structures (SMILES or RDKit molecules) into numerical representations for machine learning, covering 100+ featurizers including ECFP, MACCS, descriptors, and pretrained models like ChemBERTa, with support for QSAR modeling and virtual screening.
253 · bundle
lingxling medchem
Filters and prioritizes compound libraries in drug discovery using drug-likeness rules, structural alerts, complexity metrics, and a query language.
253 · bundle