Thomas Holder 9d4b59c825 Remove unused MultiVector

2023-12-16 09:10:40 +01:00

..

__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

Add type annotations and mypy CI job

2023-10-26 11:46:54 +02:00

bonds.py

Refactor deprecated pkg_resources usage

2023-12-10 11:59:21 +01:00

calculations.py

Add type annotations and mypy CI job

2023-10-26 11:46:54 +02:00

conformation_container.py

Add type annotations and mypy CI job

2023-10-26 11:46:54 +02:00

coupled_groups.py

Fix propka --display-coupled-residues

2020-12-06 17:22:30 +01:00

determinant.py

API docs for propka

2020-06-19 16:25:24 -07:00

determinants.py

API docs for propka

2020-06-19 16:25:24 -07:00

energy.py

Add type annotations and mypy CI job

2023-10-26 11:46:54 +02:00

group.py

Add type annotations and mypy CI job

2023-10-26 11:46:54 +02:00

hybrid36.py

API docs for propka

2020-06-19 16:25:24 -07:00

hydrogens.py

Add type annotations and mypy CI job

2023-10-26 11:46:54 +02:00

input.py

Refactor deprecated pkg_resources usage

2023-12-10 11:59:21 +01:00

iterative.py

Fix incorrect restructured text.

2020-12-13 16:46:27 -08:00

lib.py

Remove unused MultiVector

2023-12-16 09:10:40 +01:00

ligand_pka_values.py

Add line breaks to error message.

2020-12-01 06:40:44 -08:00

ligand.py

API docs for propka

2020-06-19 16:25:24 -07:00

molecular_container.py

Add type annotations and mypy CI job

2023-10-26 11:46:54 +02:00

output.py

refactored Decimal/round order of operation.

2021-03-06 11:02:41 -06:00

parameters.py

Remove logging abstraction to facilitate debugging and reduce bloat.

2020-11-29 16:09:45 -08:00

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

Add more element valence (#169)

2023-10-20 23:20:51 +02:00

run.py

Merge branch 'master' into nathan/logging

2020-11-29 16:14:43 -08:00

vector_algebra.py

Remove unused MultiVector

2023-12-16 09:10:40 +01:00

version.py

Remove logging abstraction to facilitate debugging and reduce bloat.

2020-11-29 16:09:45 -08:00