bio-conformer-generation

PKU-YuanGroup/OpenAI4S

SkillLoads cleanly

Generates 3D conformer ensembles using RDKit ETKDGv3 with knowledge-enhanced distance geometry, MMFF94/UFF force-field optimization, CREST + GFN2-xTB…

Scores
out of 100 · grade A

2026-08-22

Works

40% of the score

92/100

Frontmatter name `bio-conformer-generation` does not match its directory `bio-chemoinformatics-conformer-generation`.

Maintained

25% of the score

100/100

no commits in the last 12 weeks

Adopted

20% of the score

35/100

335 stars on the source repo.

Documented

15% of the score

100/100

2,558 words with worked examples.
Ships 2 bundled files.

Loads cleanly. Every structural check Claude Code needs to register this passed. Last commit today.

Install

npx skills add PKU-YuanGroup/OpenAI4S/bio-conformer-generation

What the check found

Every finding on this listing, and what each one means for whether it loads.
Finding	What it means
Name mismatch	The frontmatter name and the directory name disagree.

What it says it does

Generates 3D conformer ensembles using RDKit ETKDGv3 with knowledge-enhanced distance geometry, MMFF94/UFF force-field optimization, CREST + GFN2-xTB semi-empirical refinement, and macrocycle-aware torsion preferences. Provides explicit decision rules for single vs ensemble conformer use, RMSD pruning, energy windows, conformer count, and force-field choice. Use when preparing 3D ligands for docking, generating descriptor input for 3D QSAR, or sampling macrocycle/peptide conformational ensembles.

Every number above came out of reading the file and its repository. Nothing is a judgement call, nothing is a model’s opinion, and nothing can be paid for. The full method is published. Source last committed 2026-08-22.

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