bio-molecular-descriptors skillA
bio-molecular-descriptors is agent-read markdown (skill) from pku-yuangroup/openai4s: Calculates molecular fingerprints (ECFP/Morgan, FCFP, MACCS, RDKit, AtomPair, TopologicalTorsion, Avalon, MAP4, MHFP6) and physicochemical descriptors (Lipinski, QED, TPSA, Crippen LogP, 3D shape) with explicit choice tables, bit vs count semantics, and partial-charge model selection. Use when featurizing molecules for similarity, QSAR, virtual screening, or ML, or selecting the correct fingerprint for a chemotype-aware task..
Indexed from public GitHub and served as immutable, content-addressed versions. Install it pinned to an exact SHA-256 with the mdr CLI, and every file is verified against the hash recorded here before it reaches your agent. The deterministic audit below grades the latest version, and the same file always earns the same grade.
What the file says
## Version Compatibility Reference examples tested with: RDKit 2024.09+, numpy 1.26+, pandas 2.2+, map4 1.1+ (MAP4), mhfp 1.9+. Use `mapchiral` separately when the stereochemistry-aware MAP4C fingerprint is intended. Before using code patterns, verify installed versions match. If versions differ: - Python: `pip show <package>` then `help(module.function)` to check signatures If code throws ImportError, AttributeError, or TypeError, introspect the installed package and adapt the example to match the actual API rather than retrying. # Molecular Descriptors Featurize molecules for similarity search, QSAR, virtual screening, or ML. Fingerprint performance is **dataset- and objective-dependent**: ECFP4 is a strong drug-like baseline, atom-pair and topological-torsion fingerprints expose longer-range topology, MAP4/MHFP6 target broader chemical-space searches, and 3D conformer-based descriptors are needed when shape and stereochemistry matter. For canonicalization before featurization, see `chemoinformatics/molecular-standardization`. For 3D-only descriptors, see `chemoinformatics/conformer-generation`. ## Fingerprint Taxonomy …
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How to install
mdr add pku-yuangroup/openai4s/bio-molecular-descriptors@git:20260821.2d1b678mdr add pku-yuangroup/openai4s/bio-molecular-descriptors@sha256:327371c49fbffbf3Pin to a label to follow the author's releases, or to a sha256 to freeze the exact bytes forever. Either way the resolved hash is written to mdr.lock, and mdr install reproduces it on any machine.
[](https://markdownregistry.com/a/art_2xps3vu5lohfz4cl)
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Versions
Audit of the latest version
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Source
pku-yuangroup/openai4s · 586 stars · license MIT · pushed 2026-09-23 · branch main
API
GET https://markdownregistry.com/api/v1/artifacts/art_2xps3vu5lohfz4cl GET https://markdownregistry.com/api/v1/resolve?ref=pku-yuangroup/openai4s/bio-molecular-descriptors GET https://markdownregistry.com/api/v1/blob/327371c49fbffbf34b16141b760472436e3ef3eec4ce6eeb32636808592985aa
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