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pandas · Drug discovery and cheminformatics
Skills
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| # | Skill | Repository | Stars | Used in | Tokens | Auto-check | Licence | Updated |
|---|---|---|---|---|---|---|---|---|
| 1 | Generates 3D molecular conformers from SMILES strings or files with RDKit, keeps the lowest-energy one per molecule, and falls back to 2D coordinates when embedding fails. | jinzhezenggroup/ | 148 | — | ~2.4k | Automated safety check: Pass | LGPL-3.0 | 2 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 | 2 days ago |
| 3 | Predicts absorption, distribution, metabolism, excretion and toxicity for drug candidates with ADMETlab 3.0, ADMET-AI, DeepChem and chemprop, plus druglikeness filters. | GPTomics/ | 1.2k | 1 repo | ~5k | Automated safety check: Pass | MIT | 1 mo ago |
| 4 | 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 |
