fix(rdkit): correct FractionCSP3 / CalcFractionCSP3 casing in docs (fixes #242) - #247
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fix(rdkit): correct FractionCSP3 / CalcFractionCSP3 casing in docs (fixes #242)#247yunaremaia wants to merge 1 commit into
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…ixes K-Dense-AI#242) Descriptors.FractionCsp3 and rdMolDescriptors.CalcFractionCsp3 do not exist in RDKit 2026.03.x — the valid APIs are FractionCSP3 and CalcFractionCSP3 (and Lipinski.FractionCSP3). Update descriptors_reference.md (section title, usage example and diversity helper) and api_reference.md. Bump skill metadata.version 1.2 -> 1.3.
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Summary
Fixes #242. PR #213 fixed
skills/rdkit/scripts/molecular_properties.pyto useLipinski.FractionCSP3, but reference docs still documented the broken namesDescriptors.FractionCsp3andrdMolDescriptors.CalcFractionCsp3.Against RDKit 2026.03.x those throw:
This PR updates the documented APIs to the working names:
Descriptors.FractionCSP3/Lipinski.FractionCSP3rdMolDescriptors.CalcFractionCSP3Changes:
skills/rdkit/references/descriptors_reference.md: section title, usage snippet and diversity helper (FractionCsp3→FractionCSP3)skills/rdkit/references/api_reference.md:CalcFractionCsp3→CalcFractionCSP3skills/rdkit/SKILL.md: bumpmetadata.version1.2→1.3How tested
Verified the old names are absent (
grep -rn FractionCsp3) and no longer exist in the installed RDKit.Fixes #242.