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Research & Science · RDKit · By jinzhezenggroup
3 skills found.
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 | 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 | 2 days ago |
