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(Ligand, SmartsPattern) -> LigandAtomIndex
Match a SMARTS chemical pattern on a ligand structure to programmatically resolve the specific atom index for covalent docking.
Problem it solves
Identifying the reacting atom center on dynamic or variable ligands for covalent docking constraints needs automated chemical pattern matching.
Consumes
Emits
The real projects this mechanism was found in. Attribution is the point — this is how the best teams actually do it.