Skills with input "Reaction SMARTS"

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
rdkit - RDKit cheminformatics toolkit
cheminformatics molecular-analysis drug-discovery computational-chemistry
★ 22 · Updated 2026-10-07
Analyze and manipulate molecules through structure parsing, descriptors, fingerprints, substructure searches, reactions, coordinate generation, and visualization.
⚙ Parse molecular structures ⚙ Write molecular representations ⚙ Sanitize molecules
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
bio-reaction-enumeration - Chemical Library Enumeration via RDKit
Chemical enumeration Reaction SMARTS Combinatorial chemistry Library generation
★ 14 · Updated 2026-03-25
Enumerates virtual compound libraries using reaction SMARTS transformations with product validation
⚙ Define reaction SMARTS ⚙ Validate reactions ⚙ Run chemical reactions