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fix(rdkit): finish FractionCSP3 / CalcFractionCSP3 doc corrections - #244

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fix(rdkit): finish FractionCSP3 / CalcFractionCSP3 doc corrections#244
Divyansh151005 wants to merge 1 commit into
K-Dense-AI:mainfrom
Divyansh151005:fix/rdkit-fractioncsp3-docs

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@Divyansh151005 Divyansh151005 commented Aug 30, 2026

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Summary

PR #213 fixed molecular_properties.py to call Lipinski.FractionCSP3, but the reference docs still taught the old names that crash on RDKit 2026.03.x.

  • descriptors_reference.md: Descriptors.FractionCsp3Descriptors.FractionCSP3 (section + diversity example)
  • api_reference.md: rdMolDescriptors.CalcFractionCsp3CalcFractionCSP3
  • Bump metadata.version "1.2""1.3"

Type of change

  • Update to an existing skill

Skills touched

  • rdkit

How this was tested

$ uv run --with rdkit python - <<'PY'
from rdkit import Chem
from rdkit.Chem import Descriptors, Lipinski, rdMolDescriptors
m = Chem.MolFromSmiles('CC(=O)Oc1ccccc1C(=O)O')
Descriptors.FractionCsp3(m)          # AttributeError
Descriptors.FractionCSP3(m)          # 0.111...
Lipinski.FractionCSP3(m)             # 0.111...
rdMolDescriptors.CalcFractionCsp3(m) # AttributeError
rdMolDescriptors.CalcFractionCSP3(m) # 0.111...
PY

$ 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

Against RDKit 2026.03.5.

Related issues and references

Fixes #242. Completes the doc half of #213 / #97.

Checklist

Skill format

  • The skill directory name and the name frontmatter match exactly.
  • The skill directory contains only SKILL.md, references/, scripts/, and assets/ — no tests/ directory and no test_*.py files.
  • SKILL.md has valid YAML frontmatter and a Markdown body.
  • Only the six spec-defined top-level fields are present; everything else lives under metadata.
  • metadata is a block mapping, not single-line JSON, and scalar values are quoted where needed.
  • metadata.version exists, is quoted, and is bumped if an existing skill changed.
  • The description says both what the skill does and when an agent should use it.

Validation and tests

  • uv run skills-ref validate ./skills/rdkit passes.
  • Relevant test suites pass (tests/_meta).
  • Security scanner results are clean or explained in this PR. — docs-only; no scripts/ change, scanner not run.

Content and safety

  • Examples and scripts were tested, or are clearly marked as illustrative.
  • No secrets, credentials, private data, or unsafe instructions are included.

Notes for reviewers

Left MolToSmarts(..., isomericSmiles=False) default documentation alone (same deliberate scope boundary as #213).

PR K-Dense-AI#213 updated molecular_properties.py to Lipinski.FractionCSP3, but
descriptors_reference.md and api_reference.md still documented the old
Descriptors.FractionCsp3 and rdMolDescriptors.CalcFractionCsp3 names,
which AttributeError on RDKit 2026.03.x. Align the docs with the working
CSP3 casing and bump metadata.version to 1.3.

Fixes K-Dense-AI#242
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fix(rdkit): descriptors_reference still documents Descriptors.FractionCsp3 (broken after #213)

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