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Improves folder's names on multiple coformers runs #68

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merged 1 commit into from
Aug 28, 2024
Merged

Improves folder's names on multiple coformers runs #68

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12 changes: 6 additions & 6 deletions ...lti_component_hydrogen_bond_propensity/multi_component_hydrogen_bond_propensity_report.py
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Original file line number Diff line number Diff line change
Expand Up @@ -215,21 +215,21 @@ def get_mc_scores(propensities, identifier):
identifier]


def make_pair_file(api_molecule, tempdir, f, i):
def make_pair_file(api_molecule, tempdir, f):
# Creates a file for the api/coformer pair
with io.MoleculeReader(f) as reader:
coformer_molecule = reader[0]
coformer_name = coformer_molecule.identifier
molecule_pair = make_molecule_pair(api_molecule, coformer_molecule, i)
molecule_pair = make_molecule_pair(api_molecule, coformer_molecule)
molecule_file = os.path.join(tempdir, '%s.mol2' % molecule_pair.identifier)
with io.MoleculeWriter(molecule_file) as writer:
writer.write(molecule_pair)
return molecule_file, coformer_name


def make_molecule_pair(api_molecule, coformer_molecule, i):
def make_molecule_pair(api_molecule, coformer_molecule):
# Creates the multi-component system for each api/coformer pair
new_file_name = '%s_%d' % (api_molecule.identifier, i)
new_file_name = '%s--%s' % (api_molecule.identifier, coformer_molecule.identifier)
molecule_pair = molecule.Molecule(new_file_name)
molecule_pair.add_molecule(api_molecule)
molecule_pair.add_molecule(coformer_molecule)
Expand Down Expand Up @@ -342,8 +342,8 @@ def main(structure, work_directory, failure_directory, library, csdrefcode, forc
failures = []

# for each coformer in the library, make a pair file for the api/coformer and run a HBP calculation
for i, f in enumerate(coformer_files):
molecule_file, coformer_name = make_pair_file(api_molecule, tempdir, f, i + 1)
for f in coformer_files:
molecule_file, coformer_name = make_pair_file(api_molecule, tempdir, f)
print(coformer_name)
crystal_reader = io.CrystalReader(molecule_file)
crystal = crystal_reader[0]
Expand Down
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