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Data & Analytics · Python · By jinzhezenggroup
3 skills found.
Skills
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| # | Skill | Repository | Stars | Used in | Tokens | Auto-check | Licence | Updated |
|---|---|---|---|---|---|---|---|---|
| 1 | Prepares, validates and runs DP-GEN simplify jobs that thin out repeated or redundant DeepMD datasets, generating param.json and machine.json for local or scheduler runs. | jinzhezenggroup/ | 148 | — | ~2.7k | Automated safety check: Pass | LGPL-3.0-or-later | 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 | Run Python inference with DeePMD-kit models using the DeepPot API. | jinzhezenggroup/ | 148 | — | ~2.3k | Automated safety check: Pass | LGPL-3.0-or-later | 2 days ago |
