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Skills
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| # | Skill | Repository | Stars | Used in | Tokens | Auto-check | Licence | Updated |
|---|---|---|---|---|---|---|---|---|
| 1 | NEB-IRC activation energy pipeline for reaction barriers using GFN2-xTB and pysisyphus. | jaechang-hits/ | 374 | — | ~4k | Automated safety check: Pass | CC-BY-4.0 | 12 days ago |
| 2 | 3Dmol.js WebGL molecular visualization emitted as self-contained HTML. | jaechang-hits/ | 374 | — | ~3.2k | Automated safety check: Pass | BSD-3-Clause | 12 days ago |
| 3 | Read, write, and edit ChemDraw CDX/CDXML files with RDKit's rdkit.Chem.rdChemDraw plus direct XML editing, always paired with a rendered PNG. | jaechang-hits/ | 374 | — | ~6.9k | Automated safety check: Pass | BSD-3-Clause | 12 days ago |
| 4 | Molecular docking with AutoDock Vina (Python API). An agent skill from jaechang-hits/SciAgent-Skills. | jaechang-hits/ | 374 | 1 repo | ~4k | Automated safety check: Pass | CC-BY-4.0 | 12 days ago |
| 5 | Molecular featurization hub (100+ featurizers) for ML. An agent skill from jaechang-hits/SciAgent-Skills. | jaechang-hits/ | 374 | 1 repo | ~4.3k | Automated safety check: Pass | Apache-2.0 | 12 days ago |
| 6 | Cheminformatics toolkit for molecular analysis and virtual screening: SMILES/SDF parsing, descriptors (MW, LogP, TPSA), fingerprints (Morgan/ECFP, MACCS), Tanimoto similarity, SMARTS substructure… | jaechang-hits/ | 374 | 1 repo | ~4.5k | Automated safety check: Pass | BSD-3-Clause | 12 days ago |
| 7 | Pythonic RDKit wrapper with sensible defaults for drug discovery. | jaechang-hits/ | 374 | 1 repo | ~4.4k | Automated safety check: Pass | Apache-2.0 | 12 days ago |
| 8 | Protein language models (ESM3, ESM C) for sequence generation, structure prediction, inverse folding, and embeddings. | jaechang-hits/ | 374 | 1 repo | ~4k | Automated safety check: Pass | MIT | 12 days ago |
| 9 | Query PubChem (110M+ compounds) directly via the PUG-REST/JSON API with plain requests — no SDK install required. | jaechang-hits/ | 374 | 1 repo | ~7k | Automated safety check: Pass | CC-BY-4.0 | 12 days ago |
| 10 | 10.Sar Analysis Structure-activity relationship (SAR) analysis guide for drug discovery including molecular descriptor analysis, scaffold analysis, and activity cliff detection. | jaechang-hits/ | 374 | 1 repo | ~5.8k | Automated safety check: Pass | Unknown | 12 days ago |
| 11 | AiZynthFinder retrosynthetic route planning (CASP) from AstraZeneca Molecular AI. | jaechang-hits/ | 374 | — | ~5k | Automated safety check: Pass | MIT | 12 days ago |
| 12 | 12.Medchem Medicinal chemistry filters for compound triage. An agent skill from jaechang-hits/SciAgent-Skills. | jaechang-hits/ | 374 | — | ~4.4k | Automated safety check: Pass | Apache-2.0 | 12 days ago |
