Skip to content

Fix recursive SMARTS extraction with pip RDKit#213

Merged
scal444 merged 1 commit into
NVIDIA-BioNeMo:mainfrom
scal444:fix-recursive-smarts-rdkit-layout
Jun 23, 2026
Merged

Fix recursive SMARTS extraction with pip RDKit#213
scal444 merged 1 commit into
NVIDIA-BioNeMo:mainfrom
scal444:fix-recursive-smarts-rdkit-layout

Conversation

@scal444

@scal444 scal444 commented Jun 23, 2026

Copy link
Copy Markdown
Collaborator

This was an ABI issue - a transitive flag is important for the structure of RDKit data that wasn't being included. It's an RDKit issue but we can fix it by manually including the flag we need to avoid the ABI mismatch.

Was not present in conda-forge builds by luck.

Fixes #208

@scal444 scal444 requested a review from evasnow1992 June 23, 2026 19:17

@evasnow1992 evasnow1992 left a comment

Copy link
Copy Markdown
Collaborator

Choose a reason for hiding this comment

The reason will be displayed to describe this comment to others. Learn more.

Thank you for addressing this issue. Changes look good to me.

@scal444 scal444 merged commit ad4124e into NVIDIA-BioNeMo:main Jun 23, 2026
9 checks passed
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment

Labels

None yet

Projects

None yet

Development

Successfully merging this pull request may close these issues.

Recursive SMARTS $(...) return no matches for small target molecules (≤128 atoms in our tests)

2 participants