Search
RDKit
Skills
Sort:BestMost starsTrending todayTrending this weekTrending this monthNewestRecently updatedName
| # | Skill | Repository | Stars | Used in | Tokens | Auto-check | Licence | Updated |
|---|---|---|---|---|---|---|---|---|
| 49 | 49.Rdkit Use RDKit for molecular conformer generation, SMILES/InChI handling, molecular descriptors, fingerprints, and substructure searching. | Hello-QM/ | 205 | — | ~1.1k | Automated safety check: Pass | AGPL-3.0 | 19 days ago |
| 50 | Query PubChem (110M+ compounds) directly via the PUG-REST/JSON API with plain requests — no SDK install required. | jaechang-hits/ | 374 | 1 repo | ~7k | Automated safety check: Pass | CC-BY-4.0 | 12 days ago |
| 51 | 51.Sar Analysis Structure-activity relationship (SAR) analysis guide for drug discovery including molecular descriptor analysis, scaffold analysis, and activity cliff detection. | jaechang-hits/ | 374 | 1 repo | ~5.8k | Automated safety check: Pass | Unknown | 12 days ago |
| 52 | A skill your agent uses for RDKit data-file discovery, pharmacophore feature-definition files, PandasTools molecule DataFrames, lightweight database helpers, and public CLI-style integration… | VectorSpaceLab/ | 331 | — | ~946 | Automated safety check: Pass | BSD-3-Clause | 1 mo ago |
| 53 | A skill your agent uses for RDKit molecule creation, file/string I/O, validation, sanitization, atom/bond/ring queries, substructure matching, hydrogens, and editable molecule workflows. | VectorSpaceLab/ | 331 | — | ~936 | Automated safety check: Pass | BSD-3-Clause | 1 mo ago |
| 54 | 54.Rdkit A skill your agent uses for RDKit cheminformatics tasks: molecule parsing and validation, descriptors and fingerprints, conformers and drawing, reactions and standardization, data integrations… | VectorSpaceLab/ | 331 | — | ~1.3k | Automated safety check: Pass | BSD-3-Clause | 1 mo ago |
| 55 | A skill your agent uses for RDKit reaction SMARTS/RXN workflows, product sanitization, MolStandardize cleanup/normalization/fragment/tautomer handling, R-group decomposition, stereochemistry/CIP… | VectorSpaceLab/ | 331 | — | ~1.2k | Automated safety check: Pass | BSD-3-Clause | 1 mo ago |
| 56 | Compute RDKit physicochemical descriptors and rule-based drug-likeness heuristics (Ro5, Veber, QED) from SMILES. | learningmatter-mit/ | 176 | — | ~1.1k | Automated safety check: Pass | MIT | 3 days ago |
| 57 | AiZynthFinder retrosynthetic route planning (CASP) from AstraZeneca Molecular AI. | jaechang-hits/ | 374 | — | ~5k | Automated safety check: Pass | MIT | 12 days ago |
| 58 | 58.Medchem Medicinal chemistry filters for compound triage. An agent skill from jaechang-hits/SciAgent-Skills. | jaechang-hits/ | 374 | — | ~4.4k | Automated safety check: Pass | Apache-2.0 | 12 days ago |
