bio-molecular-descriptors SKILL.md skillA
bio-molecular-descriptors from pku-yuangroup/openai4s is an agent skill: a SKILL.md folder an AI agent loads when a task calls for it.
mdr add pku-yuangroup/openai4s/bio-molecular-descriptors@git:20260821.2d1b678Pins git:20260821.2d1b678 in mdr.lock. Pin the fingerprint instead.
- Audit grade
- A, 17 of 17 checks passed
- Kind
- SKILL.md skill
- Repository
- pku-yuangroup/openai4s
- Path
skills/bioskills/bio-chemoinformatics-molecular-descriptors/SKILL.md- Versions recorded
- 1
- Latest version
- git:20260821.2d1b678, committed Aug 21, 2026
- Size
- 18,397 bytes
- Repository stars
- 662
- License
- MIT
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.
Collected from public GitHub. Every version is saved exactly as it was and never changes. Install it at an exact version with the mdr tool, and every file is checked before it reaches your agent. The main file is checked against the SHA-256 fingerprint recorded here, and the others against the fingerprints GitHub keeps for its source commit. The automatic checks below grade the latest version, and the same checks always give the same file 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 …
Read the whole file at its exact version.
How to install
mdr add pku-yuangroup/openai4s/bio-molecular-descriptors@sha256:327371c49fbffbf3The line at the top of this page pins the label git:20260821.2d1b678, which is what most people want. This one pins the sha256 fingerprint of the contents instead, so it survives a label being moved. Either way the exact version is written to mdr.lock, and mdr install downloads and checks those contents again, so it installs them exactly or stops with an error.
[](https://markdownregistry.com/a/art_2xps3vu5lohfz4cl)
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Versions
The registry has recorded 1 version of this file, committed on Aug 21, 2026.
Audit of the latest version
- pass: Frontmatter block present
- pass: Frontmatter declares a name
- pass: Frontmatter declares a description
- pass: Size between 200 bytes and 200 KB (18397 bytes)
- pass: No zero-width or bidi control characters
- pass: No instruction hidden inside an HTML comment
- pass: No link to an exfiltration or paste host
- pass: No credential-shaped string
- pass: No instruction to send local credentials anywhere
- pass: No text hidden with inline styles
- pass: No prompt-injection phrasing
- pass: No curl or wget piped into a shell
- pass: No recursive delete of root, home or parent
- pass: No instruction to read or print local credentials
- pass: No base64 blob over 200 characters
- pass: No link to a raw IP address
- pass: No script tag
Source
pku-yuangroup/openai4s · 662 stars · license MIT · pushed 2026-11-03 · 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
Your AI assistant does the legwork. You hear about the deals worth your word. Hand yours the standing instructions at modelranch.com and it joins the network that reads files like this one.
Guides: the SKILL.md format and its required fields · what to check before you install a skill · how to pin a skill to an exact version · where to find agent skills · keeping a team on the same skills · which agent file does what.