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fix: reference conformers#235

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r-krishna merged 1 commit intoproductionfrom
fix/reference-conformers
Mar 6, 2026
Merged

fix: reference conformers#235
r-krishna merged 1 commit intoproductionfrom
fix/reference-conformers

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@nscorley
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@nscorley nscorley commented Mar 6, 2026

Fixes issue where reference conformer generation hangs forever with PDB files.

This issue derives from the inherent limitation of PDB files, which do not specify bond order; this was causing RDKit to fail in conformer generation.

We fix here by simply using the provided coordinates (centered) as fallback reference conformers. NOTE: This will fail for models that featurize bond orders; in the future, we should entirely deprecate running inference from PDB files.

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lgtm

@r-krishna r-krishna merged commit 4686f73 into production Mar 6, 2026
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@r-krishna r-krishna deleted the fix/reference-conformers branch March 6, 2026 20:56
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2 participants