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Debug on "alternate location" #1

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LePingKYXK opened this issue Aug 20, 2017 · 1 comment
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Debug on "alternate location" #1

LePingKYXK opened this issue Aug 20, 2017 · 1 comment
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there is a bug related to the "alternate location", in which the previous code only chose the " " and "A". However, some residues with "alternate locations" that contain " ", "B" and "C", without "A". Therefore, the previous code missing some atoms in the residues.
@LePingKYXK LePingKYXK added the bug label Aug 20, 2017
@LePingKYXK LePingKYXK self-assigned this Aug 20, 2017
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This bug has fixed by using groupby().
groups = pdb_info.groupby(['Seq_Num', 'ChainID'], sort=False) pdb_info = groups.apply(lambda x: x.drop_duplicates(subset=["AtomTyp"], keep='first') if len(groups['Alt_Loc']) >= 2 else x)

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