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Research & Science · Python · By learningmatter-mit
2 skills found.
Skills
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| # | Skill | Repository | Stars | Used in | Tokens | Auto-check | Licence | Updated |
|---|---|---|---|---|---|---|---|---|
| 1 | Dock small-molecule ligands into a protein receptor using AutoDock Vina (Python API) and save ranked poses + docking metadata for reproducible virtual screening. | learningmatter-mit/ | 176 | — | ~2.3k | Automated safety check: Pass | MIT | yesterday |
| 2 | Build and run LAMMPS molecular dynamics with isolated MLIP-specific binaries (MACE, MatGL/CHGNet, FairChem) to avoid Python and Torch stack conflicts. | learningmatter-mit/ | 176 | — | ~1.2k | Automated safety check: Pass | MIT | yesterday |
