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propka/propka
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Nathan Baker 6b9f01a7c3 Standardize version references to "PROPKA 3". 
Partially addresses https://github.com/jensengroup/propka-3.1/pull/61#pullrequestreview-433445231
2020-06-19 06:24:40 -07:00
..
__init__.py
Standardize version references to "PROPKA 3".
2020-06-19 06:24:40 -07:00
__main__.py
Add __main__.py
2020-05-27 07:38:34 -07:00
atom.py
Resolve cyclic import problem.
2020-05-30 12:01:30 -07:00
bonds.py
Replace old formatting with new str.format()
2020-05-27 20:55:44 -07:00
calculations.py
Remove TODO for refactoring.
2020-05-30 13:15:45 -07:00
conformation_container.py
Resolve cyclic import problem.
2020-05-30 12:01:30 -07:00
coupled_groups.py
Replace old-style printf with str.format
2020-05-28 16:10:48 -07:00
determinant.py
Replace old formatting with new str.format()
2020-05-27 20:55:44 -07:00
determinants.py
Break propka.calculations into parts.
2020-05-30 08:45:39 -07:00
energy.py
Break propka.calculations into parts.
2020-05-30 08:45:39 -07:00
group.py
Remove cyclic import based on atom.py
2020-05-30 09:26:13 -07:00
hybrid36.py
Replace old-style printf with str.format
2020-05-28 16:10:48 -07:00
hydrogens.py
Break propka.calculations into parts.
2020-05-30 08:45:39 -07:00
input.py
Make PROPKA input file generation optional.
2020-05-31 10:26:56 -07:00
iterative.py
Replace old-style printf with str.format
2020-05-28 16:10:48 -07:00
lib.py
Make PROPKA input file generation optional.
2020-05-31 10:26:56 -07:00
ligand_pka_values.py
Resolve cyclic import problem.
2020-05-30 12:01:30 -07:00
ligand.py
Clean up line breaks in ligand.py
2020-05-25 19:33:07 -07:00
molecular_container.py
Fix PROPKA output naming.
2020-06-03 18:34:12 -07:00
output.py
Update PROPKA header banner.
2020-06-17 15:24:00 -07:00
parameters.py
Resolve cyclic import problem.
2020-05-30 12:01:30 -07:00
propka.cfg
De-lint version.py
2020-05-25 14:35:02 -07:00
protein_bonds.json
Load data from JSON rather than pickle.
2020-05-05 11:55:45 -07:00
protonate.py
Modernize print statements with str.format()
2020-05-28 20:31:03 -07:00
run.py
Make PROPKA input file generation optional.
2020-05-31 10:26:56 -07:00
vector_algebra.py
Modernize print statements with str.format()
2020-05-28 20:31:03 -07:00
version.py
Break propka.calculations into parts.
2020-05-30 08:45:39 -07:00