Skills tagged "computational chemistry"

rdkit - Advanced molecular analysis with RDKit
cheminformatics molecular analysis drug discovery computational chemistry
★ 0 · Updated 2026-10-08
Provides Python-based molecular parsing, validation, descriptors, fingerprints, similarity, substructure search, reactions, coordinate generation, and visualization.
⚙ Parse molecular structures ⚙ Write molecular representations ⚙ Sanitize molecular structures
rdkit - RDKit cheminformatics toolkit
cheminformatics molecular analysis drug discovery computational chemistry
★ 1,110 · Updated 2026-10-08
Analyze and manipulate molecules through structure I/O, descriptors, fingerprints, substructure searches, reactions, coordinate generation, and visualization.
⚙ Read molecular structures ⚙ Write molecular structures ⚙ Sanitize molecules
rdkit - Analyze and manipulate molecules with RDKit
cheminformatics molecular analysis drug discovery computational chemistry
★ 56 · Updated 2026-10-07
Provides Python APIs for parsing, analyzing, searching, comparing, visualizing, and transforming molecular structures and reactions.
⚙ Parse molecular structures ⚙ Write molecular representations ⚙ Sanitize and validate molecules
alterlab-rdkit - Advanced RDKit cheminformatics toolkit
cheminformatics molecular analysis RDKit drug discovery
★ 7 · Updated 2026-10-07
Provides Python guidance for molecular structure handling, analysis, descriptors, fingerprints, substructure searches, reactions, coordinates, and visualization with RDKit.
⚙ Read molecular structures ⚙ Write molecular representations ⚙ Sanitize molecular structures
pymatgen - Python toolkit for materials analysis
materials science crystal structures phase diagrams electronic structure
★ 3,540 · Updated 2026-10-06
Analyzes and manipulates crystal structures, phase diagrams, electronic structures, surfaces, interfaces, and Materials Project data.
⚙ Create and manipulate structures ⚙ Convert structure file formats ⚙ Analyze symmetry and coordination
rdkit - RDKit cheminformatics toolkit
cheminformatics molecular analysis chemical structures molecular descriptors
★ 200 · Updated 2026-10-06
Parse and manipulate molecular structures, calculate descriptors, generate fingerprints and coordinates, search substructures, run reactions, and assess similarity.
⚙ Parse molecular structures ⚙ Write molecular structures ⚙ Sanitize molecules
molecular-dynamics-guide - Molecular Dynamics Simulation Guide
molecular dynamics simulation GROMACS OpenMM
★ 0 · Updated 2026-03-25
Setup, run, and analyze molecular dynamics simulations
⚙ prepare structure ⚙ assign force field ⚙ solvate system