bio-shape-similarity
bio-shape-similarity is a Chemistry & materials skill for AI agents, published by GPTomics in the bioSkills repository on GitHub. Skillspace rates bio-shape-similarity B (81/100) and it passed the safety scan; the rating is based on static analysis only.
Performs 3D shape-based similarity searching using ROCS (OpenEye), USRCAT (ultra-fast), Open3DAlign (RDKit), ESPSim (electrostatic), and ShaEP with explicit handling of Tanimoto-Combo (shape + color), shape vs ECFP4 complementarity, conformer-ensemble searching, alignment optimization, and scaffold hopping. Use when searching for shape-mimicking compounds with different scaffolds, identifying bioisosteric replacements, prospective scaffold hopping, or expanding hit series beyond 2D similarity.
- Grade
- B
- Quality
- 81 / 100
- Safety
- Passed
- GitHub stars
- 1,025
Unproven: rated by static analysis only, not yet compared head-to-head.
This rating describes the version of the repository we crawled; it may have changed since, so go by its current files.
Our review
- Architecture
- 100 / 100
- Maturity
- Structured: ships references or scripts
- Security scan
- No issues found
- License
- MIT
- Adoption
- Adopted by 0 other repositories, in 1 collections
- Scope
- Vendor-specific: built around one product. Uses public cheminformatics tools ROCS, RDKit, ShaEP, ESPSim
Not checked yet
- Not judged on the rubric yet (not a contender in its category)
- No blind task eval yet
- Sibling files (scripts, references) not fetched; security scan covers SKILL.md only
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