Results for “smiles”
5 skills
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
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
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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
qhjqhj00 Eas
Validates the Emotional Attitude Score (EAS) metric by measuring its consistency with human judgment on word-level sentiment polarity, using the AmbGIMT dataset and pairwise score comparisons.
3
k-dense-ai Deepchem
Predict molecular properties, train graph neural networks, and run drug discovery workflows using DeepChem's featurizers, models, and MoleculeNet benchmarks.
30.2k · bundle