Results for “simplesat”

Simplify molecular cheminformatics with a Pythonic wrapper around RDKit for SMILES parsing, standardization, descriptors, fingerprints, clustering, 3D conformers, and parallel processing.

Parses Simplicité log files from raw .txt format, filters fields to reduce noise, and outputs structured JSON for efficient AI context usage.

Queries 20+ bioinformatics databases from the command line or Python for gene info, sequences, BLAST/BLAT, protein structures, viral data, and expression metrics.

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.

Provides the RDKit cheminformatics toolkit for low-level, fine-grained molecular primitives — SMILES/SDF parsing, descriptors (MW, LogP, TPSA), fingerprints, substructure/SMARTS search, 2D/3D coordinate generation, similarity, and reaction handling. Use when custom sanitization, specialized fingerprint or descriptor algorithms, reaction enumeration, or conformer generation demand direct API control; for a high-level pandas-friendly wrapper over RDKit prefer alterlab-datamol, and for turning molecules into ML feature vectors prefer alterlab-molfeat. Part of the AlterLab Academic Skills suite.