Hi, I have fragmented a molecule using GetMolFrags and want to relate the atoms in the fragments to the original molecule. However, each fragment appears to start at atom index 0 which prevents direct comparison with the original atoms.
Is there a setting in GetMolFrags I am missing that allows retention of original indices in the fragments? Or is it possible to access and manipulate the non-bonded moieties within a molecule object to avoid the GetMolFrags step and reindexing? Any suggestions for addressing this are appreciated. Chris.
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