Fix dead RDKIT_NEW_FLAG_API gate in ETKDG chirality and bounds code#205
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GH issue 202: a non-negligible fraction of molecules embedded to zero conformers. RDKIT_NEW_FLAG_API was a constexpr bool but consumed with #if, which the preprocessor evaluates as 0, and etkdg_stages and rdkit_dist_geom_flattened never linked nvmolkit_versions so versions.h was not even visible. The gate was therefore always off. findChiralSets never set d_structureFlags and loadChiralDataset never read it, so fused-small-ring tetrahedral centers used volScale 1.0 instead of the 0.25 RDKit applies and were deterministically rejected at the tetrahedral check. The same gate guards the constrained tight-bounds branch in addLongRangeDistanceConstraints, which assigns to l and u; those are now non-const so the branch compiles.
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Fixes #202 |
evasnow1992
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Jun 11, 2026
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Changes look good to me. Thanks!
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GH issue 202: a non-negligible fraction of molecules embedded to zero conformers. RDKIT_NEW_FLAG_API was a constexpr bool but consumed with #if, which the preprocessor evaluates as 0, and etkdg_stages and rdkit_dist_geom_flattened never linked nvmolkit_versions so versions.h was not even visible. The gate was therefore always off.
findChiralSets never set d_structureFlags and loadChiralDataset never read it, so fused-small-ring tetrahedral centers used volScale 1.0 instead of the 0.25 RDKit applies and were deterministically rejected at the tetrahedral check. The same gate guards the constrained tight-bounds branch in addLongRangeDistanceConstraints, which assigns to l and u; those are now non-const so the branch compiles.