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Make PROPKA input file generation optional.

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Fixes https://github.com/jensengroup/propka-3.1/issues/51.
This commit is contained in:
Nathan Baker
2020-05-31 10:26:56 -07:00
parent 52554d905a
commit 9b59d924b2
6 changed files with 27 additions and 10 deletions
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4
propka/run.py
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@@ -21,6 +21,8 @@ def main(optargs=None):
my_molecule = read_molecule_file(pdbfile, my_molecule)
my_molecule.calculate_pka()
my_molecule.write_pka()
if options.generate_propka_input:
my_molecule.write_propka()
def single(pdbfile, optargs=None):
@@ -44,4 +46,6 @@ def single(pdbfile, optargs=None):
my_molecule = read_molecule_file(pdbfile, my_molecule)
my_molecule.calculate_pka()
my_molecule.write_pka()
if options.generate_propka_input:
my_molecule.write_propka()
return my_molecule