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AI & LLM Engineering · RDKit
Skills
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| # | Skill | Repository | Stars | Used in | Tokens | Auto-check | Licence | Updated |
|---|---|---|---|---|---|---|---|---|
| 1 | 1.Unimol A standardized CLI wrapper for Uni-Mol molecular ML workflows that handles representation extraction (embeddings), model training (regression/classification), and property prediction with built-in… | jinzhezenggroup/ | 148 | — | ~1.5k | Automated safety check: Pass | LGPL-3.0-or-later | 2 days ago |
| 2 | Write code that calls the installed nvMolKit Python API for GPU-accelerated, batched RDKit-style operations - Morgan fingerprints, Tanimoto/cosine similarity, ETKDG conformer embedding, MMFF/UFF… | NVIDIA-BioNeMo/ | 479 | — | ~4.4k | Automated safety check: Pass | Apache-2.0 | yesterday |
| 3 | 3.Molfeat Featurizes small molecules with Molfeat for QSAR/QSPR, chemical similarity, virtual screening, and molecular ML. | K-Dense-AI/ | 48k | 1 repo | ~2.4k | Automated safety check: Notes | Apache-2.0 | 6 days ago |
| 4 | A skill your agent uses when writing or debugging nvMolKit Python code for GPU-accelerated RDKit fingerprints, similarity, conformers, clustering, and molecular searches. | NVIDIA/ | 3.6k | 1 repo | ~4.8k | Automated safety check: Pass | Apache-2.0 | yesterday |
| 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 |
