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fix(rdkit): correct FractionCSP3 / CalcFractionCSP3 casing in docs (fixes #242) - #247

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yunaremaia:fix/rdkit-fractioncsp3-docs-242
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fix(rdkit): correct FractionCSP3 / CalcFractionCSP3 casing in docs (fixes #242)#247
yunaremaia wants to merge 1 commit into
K-Dense-AI:mainfrom
yunaremaia:fix/rdkit-fractioncsp3-docs-242

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Summary

Fixes #242. PR #213 fixed skills/rdkit/scripts/molecular_properties.py to use Lipinski.FractionCSP3, but reference docs still documented the broken names Descriptors.FractionCsp3 and rdMolDescriptors.CalcFractionCsp3.

Against RDKit 2026.03.x those throw:

Descriptors.FractionCsp3(mol)
# AttributeError: module 'rdkit.Chem.Descriptors' has no attribute 'FractionCsp3'

rdMolDescriptors.CalcFractionCsp3(mol)
# AttributeError: ... Did you mean: 'CalcFractionCSP3'?

This PR updates the documented APIs to the working names:

  • Descriptors.FractionCSP3 / Lipinski.FractionCSP3
  • rdMolDescriptors.CalcFractionCSP3

Changes:

  • skills/rdkit/references/descriptors_reference.md: section title, usage snippet and diversity helper (FractionCsp3FractionCSP3)
  • skills/rdkit/references/api_reference.md: CalcFractionCsp3CalcFractionCSP3
  • skills/rdkit/SKILL.md: bump metadata.version 1.21.3

How tested

uv run --with rdkit python -c "from rdkit import Chem; from rdkit.Chem import Descriptors; from rdkit.Chem import rdMolDescriptors; mol=Chem.MolFromSmiles('CCO'); print(Descriptors.FractionCSP3(mol)); print(rdMolDescriptors.CalcFractionCSP3(mol))"
# 1.0 / 1.0

uv run skills-ref validate ./skills/rdkit
# Valid skill: skills/rdkit

uv run --with pytest python -m pytest tests/_meta -q
# 10 passed, 1213 subtests passed

Verified the old names are absent (grep -rn FractionCsp3) and no longer exist in the installed RDKit.

Fixes #242.

…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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fix(rdkit): descriptors_reference still documents Descriptors.FractionCsp3 (broken after #213)

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