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8659f0372e3160da7f48ab40daf7ccd99fc29b0a
propka/propka
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Nathan Baker 8659f0372e Clean up POSIX path conversion. 
Replace `str.join` with `Path.as_posix`.
2023-12-30 15:25:46 -08:00
..
__init__.py
Update versioneer to version 0.29
2023-10-21 09:20:54 +02:00
__main__.py
Add __main__.py
2020-05-27 07:38:34 -07:00
_version.py
Update versioneer to version 0.29
2023-10-21 09:20:54 +02:00
atom.py
Typing: Atom members
2023-12-16 09:35:35 +01:00
bonds.py
Raise NotImplementedError from unused functions
2023-12-16 09:13:23 +01:00
calculations.py
Add type annotations and mypy CI job
2023-10-26 11:46:54 +02:00
conformation_container.py
Typing: Options
2023-12-16 09:35:35 +01:00
coupled_groups.py
Typing: Options
2023-12-16 09:35:35 +01:00
determinant.py
Typing: Options
2023-12-16 09:35:35 +01:00
determinants.py
Typing: Parameters, vector_algebra
2023-12-16 09:35:35 +01:00
energy.py
Typing: Parameters, vector_algebra
2023-12-16 09:35:35 +01:00
group.py
Typing: Atom members
2023-12-16 09:35:35 +01:00
hybrid36.py
API docs for propka
2020-06-19 16:25:24 -07:00
hydrogens.py
Typing: Parameters, vector_algebra
2023-12-16 09:35:35 +01:00
input.py
Clean up POSIX path conversion.
2023-12-30 15:25:46 -08:00
iterative.py
Typing: Options
2023-12-16 09:35:35 +01:00
lib.py
Typing: Options
2023-12-16 09:35:35 +01:00
ligand_pka_values.py
Typing: Atom members
2023-12-16 09:35:35 +01:00
ligand.py
Deprecate Vector operator overloads
2023-12-16 09:35:35 +01:00
molecular_container.py
Typing: Options
2023-12-16 09:35:35 +01:00
output.py
Typing: Options
2023-12-16 09:35:35 +01:00
parameters.py
Typing: Parameters, vector_algebra
2023-12-16 09:35:35 +01:00
propka.cfg
Typing: Parameters, vector_algebra
2023-12-16 09:35:35 +01:00
protein_bonds.json
Load data from JSON rather than pickle.
2020-05-05 11:55:45 -07:00
protonate.py
Deprecate Vector operator overloads
2023-12-16 09:35:35 +01:00
py.typed
Add py.typed
2023-12-16 09:35:35 +01:00
run.py
Typing: Options
2023-12-16 09:35:35 +01:00
vector_algebra.py
Deprecate Vector operator overloads
2023-12-16 09:35:35 +01:00
version.py
Typing: Parameters, vector_algebra
2023-12-16 09:35:35 +01:00