Search
NumPy · jinzhezenggroup/computational-chemistry-agent-skills
2 skills found.
Skills
Sort:BestMost starsTrending todayTrending this weekTrending this monthNewestRecently updatedName
| # | Skill | Repository | Stars | Used in | Tokens | Auto-check | Licence | Updated |
|---|---|---|---|---|---|---|---|---|
| 1 | 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 |
| 2 | Write, review, and run high-level xTBloom Python GFN2-xTB inference with Calculator, Structure, and BatchCalculator, including single systems, repeated geometry updates, heterogeneous ragged… | jinzhezenggroup/ | 148 | — | ~1.3k | Automated safety check: Pass | LGPL-3.0 | 2 days ago |
