Search
Data & Analytics · RDKit
Skills
Sort:BestMost starsTrending todayTrending this weekTrending this monthNewestRecently updatedName
| # | Skill | Repository | Stars | Used in | Tokens | Auto-check | Licence | Updated |
|---|---|---|---|---|---|---|---|---|
| 1 | 3Dmol.js WebGL molecular visualization emitted as self-contained HTML. | jaechang-hits/ | 371 | — | ~3.2k | Automated safety check: Pass | BSD-3-Clause | 11 days ago |
| 2 | Computes RDKit physicochemical descriptors and molecular fingerprints from SMILES through a uv-run CLI script that skips and logs invalid molecules. | jinzhezenggroup/ | 148 | — | ~2.3k | Automated safety check: Pass | LGPL-3.0 | yesterday |
| 3 | 3.Unimol A standardized CLI wrapper for Uni-Mol molecular ML workflows that handles representation extraction (embeddings), model training (regression/classification), and property prediction with built-in… | jinzhezenggroup/ | 148 | — | ~1.5k | Automated safety check: Pass | LGPL-3.0-or-later | yesterday |
| 4 | Builds QSAR / QSPR models using chemprop D-MPNN, MolFormer, Uni-Mol, ChemBERTa, random forest baselines, and Gaussian processes with explicit handling of OECD 5 principles, applicability domain… | GPTomics/ | 1.2k | 2 repos | ~5.5k | Automated safety check: Pass | MIT | 1 mo ago |
| 5 | Calculates molecular descriptors and fingerprints using RDKit. | FreedomIntelligence/ | 3.1k | — | ~1.6k | Automated safety check: Pass | No licence | 2 mo ago |
| 6 | 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/ | 330 | — | ~946 | Automated safety check: Pass | BSD-3-Clause | 1 mo ago |
