Results for “konformitaet”
3 skills
k-dense-ai Datamol
Simplify molecular cheminformatics with a Pythonic wrapper around RDKit for SMILES parsing, standardization, descriptors, fingerprints, clustering, 3D conformers, and parallel processing.
30.2k · bundle
alterlab-ieu Alterlab Rdkit
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.
60 · bundle
k-dense-ai Pacsomatic
Validates inputs, generates samplesheets and launch scripts, and optionally executes nf-core/pacsomatic matched tumor-normal workflows from BAM files, supporting local runs and scheduler submission (LSF/Slurm/PBS/SGE).
30.2k · bundle