Skill UI

Datamol wraps RDKit with Pythonic APIs tailored for drug discovery, offering SMILES/SELFIES/InChI parsing, standardization, descriptor and fingerprint calculation, clustering, 3D conformer workflows, and parallel/cloud-aware batch I/O while returning native rdkit.Chem.Mol objects.

Molfeat is a Python toolkit that converts SMILES/RDKit molecules into embeddings via 100+ calculators, transformers, and pretrained models for QSAR, screening, similarity search, and deep learning pipelines.

RDKit delivers a Python-based cheminformatics toolkit for parsing SMILES/SDF, computing descriptors, generating 2D/3D coordinates, fingerprinting, searching substructures, managing reactions, and visualizing molecules, ideal for drug discovery and computational chemistry workflows.

Query UCSF’s ZINC22 repository of 230M+ purchasable compounds via the web UI or CartBlanche APIs to fetch IDs/SMILES, run similarity, supplier, or random sampling, and assemble docking-ready libraries for virtual screening.

Datamol wraps RDKit with Pythonic APIs tailored for drug discovery, offering SMILES/SELFIES/InChI parsing, standardization, descriptor and fingerprint calculation, clustering, 3D conformer workflows, and parallel/cloud-aware batch I/O while returning native rdkit.Chem.Mol objects.

Molfeat is a Python toolkit that converts SMILES/RDKit molecules into embeddings via 100+ calculators, transformers, and pretrained models for QSAR, screening, similarity search, and deep learning pipelines.

RDKit delivers a Python-based cheminformatics toolkit for parsing SMILES/SDF, computing descriptors, generating 2D/3D coordinates, fingerprinting, searching substructures, managing reactions, and visualizing molecules, ideal for drug discovery and computational chemistry workflows.