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madscatt / zazmol

Library for defining molecular objects to create simulation and analysis programs To install: python setup.py install dependencies: numpy, mocker
GNU General Public License v3.0
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Change write_pdb to fill in missing trivial bits if non-essential #22

Open madscatt opened 7 years ago

madscatt commented 7 years ago

Currently, write_pdb will balk if fields like element, charge, etc. are not available. For simulation development these fields are generally not required. Really only a few fields are required. Adapt write_pdb to query if the fields are empty and if they are, then fill them in with white space " ".