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propka/propka
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Thomas Holder c78345c75c Refactor box bonding 
5x speedup of `find_bonds_for_molecules_using_boxes`
2020-12-02 08:52:59 +01:00
..
__init__.py
use versioneer for version management (#88)
2020-07-18 12:32:25 -07:00
__main__.py
Add __main__.py
2020-05-27 07:38:34 -07:00
_version.py
use versioneer for version management (#88)
2020-07-18 12:32:25 -07:00
atom.py
Remove unused attributes
2020-11-18 18:15:42 +00:00
bonds.py
Refactor box bonding
2020-12-02 08:52:59 +01:00
calculations.py
API docs for propka
2020-06-19 16:25:24 -07:00
conformation_container.py
Merge branch 'master' into nathan/logging
2020-11-29 16:14:43 -08:00
coupled_groups.py
Remove logging abstraction to facilitate debugging and reduce bloat.
2020-11-29 16:09:45 -08:00
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
Remove logging abstraction to facilitate debugging and reduce bloat.
2020-11-29 16:09:45 -08:00
group.py
Merge branch 'master' into nathan/logging
2020-11-29 16:14:43 -08:00
hybrid36.py
API docs for propka
2020-06-19 16:25:24 -07:00
hydrogens.py
Remove logging abstraction to facilitate debugging and reduce bloat.
2020-11-29 16:09:45 -08:00
input.py
Remove unused initialized_atom_group
2020-11-18 00:51:46 +00:00
iterative.py
Remove logging abstraction to facilitate debugging and reduce bloat.
2020-11-29 16:09:45 -08:00
lib.py
Merge branch 'master' into nathan/logging
2020-11-29 16:14:43 -08:00
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
Merge branch 'master' into nathan/logging
2020-11-29 16:14:43 -08:00
output.py
Merge branch 'master' into nathan/logging
2020-11-29 16:14:43 -08:00
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
Remove logging abstraction to facilitate debugging and reduce bloat.
2020-11-29 16:09:45 -08:00
run.py
Merge branch 'master' into nathan/logging
2020-11-29 16:14:43 -08:00
vector_algebra.py
Remove logging abstraction to facilitate debugging and reduce bloat.
2020-11-29 16:09:45 -08:00
version.py
Remove logging abstraction to facilitate debugging and reduce bloat.
2020-11-29 16:09:45 -08:00