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Add automatic HBond donor detection #2120

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richardjgowers opened this Issue Oct 23, 2018 · 0 comments

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richardjgowers commented Oct 23, 2018

A common nuisance for hydrogen bonds is selecting the donor atom for each hydrogen. Ideally there could be a convenience function in analysis.hbonds which does this. So the signature would be:

def select_donors(hydrogens, ?????):
    ?????

    return donors

The easiest way to implement this is to use bonds, ie just grab the bonded atom for each hydrogen, but not all topologies will have bonds, so a quick workaround for this too will be needed.

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