fix(rdkit): finish FractionCSP3 / CalcFractionCSP3 doc corrections - #244
Open
Divyansh151005 wants to merge 1 commit into
Open
fix(rdkit): finish FractionCSP3 / CalcFractionCSP3 doc corrections#244Divyansh151005 wants to merge 1 commit into
Divyansh151005 wants to merge 1 commit into
Conversation
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
This file contains hidden or bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
Sign up for free
to join this conversation on GitHub.
Already have an account?
Sign in to comment
Add this suggestion to a batch that can be applied as a single commit.This suggestion is invalid because no changes were made to the code.Suggestions cannot be applied while the pull request is closed.Suggestions cannot be applied while viewing a subset of changes.Only one suggestion per line can be applied in a batch.Add this suggestion to a batch that can be applied as a single commit.Applying suggestions on deleted lines is not supported.You must change the existing code in this line in order to create a valid suggestion.Outdated suggestions cannot be applied.This suggestion has been applied or marked resolved.Suggestions cannot be applied from pending reviews.Suggestions cannot be applied on multi-line comments.Suggestions cannot be applied while the pull request is queued to merge.Suggestion cannot be applied right now. Please check back later.
Summary
PR #213 fixed
molecular_properties.pyto callLipinski.FractionCSP3, but the reference docs still taught the old names that crash on RDKit 2026.03.x.descriptors_reference.md:Descriptors.FractionCsp3→Descriptors.FractionCSP3(section + diversity example)api_reference.md:rdMolDescriptors.CalcFractionCsp3→CalcFractionCSP3metadata.version"1.2"→"1.3"Type of change
Skills touched
How this was tested
Against RDKit 2026.03.5.
Related issues and references
Fixes #242. Completes the doc half of #213 / #97.
Checklist
Skill format
namefrontmatter match exactly.SKILL.md,references/,scripts/, andassets/— notests/directory and notest_*.pyfiles.SKILL.mdhas valid YAML frontmatter and a Markdown body.metadata.metadatais a block mapping, not single-line JSON, and scalar values are quoted where needed.metadata.versionexists, is quoted, and is bumped if an existing skill changed.descriptionsays both what the skill does and when an agent should use it.Validation and tests
uv run skills-ref validate ./skills/rdkitpasses.tests/_meta).scripts/change, scanner not run.Content and safety
Notes for reviewers
Left
MolToSmarts(..., isomericSmiles=False)default documentation alone (same deliberate scope boundary as #213).