replace HAC validation with bond-order template matching for ligand#4
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replace HAC validation with bond-order template matching for ligand#4
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…dentity check Use AllChem.AssignBondOrdersFromTemplate instead of heavy-atom counts to validate ligand identity in structure submissions. Subgraph isomorphism against the expected SMILES catches structural isomers and swapped ligands, not just wrong element counts. Co-Authored-By: Claude Sonnet 4.6 <noreply@anthropic.com>
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Use AllChem.AssignBondOrdersFromTemplate instead of heavy-atom counts to validate ligand identity in structure submissions. Subgraph isomorphism against the expected SMILES catches structural isomers and swapped ligands, not just wrong element counts.