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RDKit · By learningmatter-mit
4 skills found.
Category:
Skills
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| # | Skill | Repository | Stars | Used in | Tokens | Auto-check | Licence | Updated |
|---|---|---|---|---|---|---|---|---|
| 1 | Calculate homolytic and heterolytic bond dissociation energies (BDEs) for all single bonds in a molecule using MLIPs with RDKit fragmentation. | learningmatter-mit/ | 176 | — | ~2.5k | Automated safety check: Pass | MIT | yesterday |
| 2 | Generate molecular conformers with RDKit ETKDG, relax with MLIPs, and rank by energy with Boltzmann weighting. | learningmatter-mit/ | 176 | — | ~1.3k | Automated safety check: Pass | MIT | yesterday |
| 3 | Dock small-molecule guests into a porous host material using the VOID library (Voronoi Clustering), generating multiple 3D conformers with RDKit and ranking generated complexes. | learningmatter-mit/ | 176 | — | ~918 | Automated safety check: Pass | MIT | yesterday |
| 4 | Compute RDKit physicochemical descriptors and rule-based drug-likeness heuristics (Ro5, Veber, QED) from SMILES. | learningmatter-mit/ | 176 | — | ~1.1k | Automated safety check: Pass | MIT | yesterday |
