Let PandasPDB's and PandasMOL2's distance method accept an additional dataframe for comparison
rasbt opened this issue · 0 comments
rasbt commented
The current signature of PandasMOL2's distance
methods is
distance(self, xyz=(0.00, 0.00, 0.00))
where the pair-wise distance of all atoms in PandasMOL2.df
are compared to the xyz
distance. This can be quite wasteful in certain instances; for example, if we are only interested in the distance to certain atoms.
The signature should be changed to
distance(self, df=None, xyz=(0.00, 0.00, 0.00))
where the behavior remains unchanged if df=None
, but if and argument (DataFrame) for df
is provided, it will be used instead of PandasMOL2.df