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@ccbiozhaw |
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I am struggling quite a bit with aligning 2 molecules.
What i have is a molecule (that may be corrupted, or just a substructure) and I want to superimpose the "correct" structure onto it.
However, when i use the rdkit AlignMol method, it treats the mobile molecule as a rigid object. I want the mobile molecule to be able to flex so it can fit to the new structure best
AlignMol(target, mobile, atomMap = atomMap)
i would be very greatful for help
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