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propka/propka
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Thomas Holder 80c7bf07cd Refactor MolecularContainer.get_pi 
Use bisection instead of grid search. This is ~10x faster and also fixes
pI computation for one of my files which only got single digit precision
with the old code.
2022-08-08 21:29:28 +02:00
..
__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
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
Remove logging abstraction to facilitate debugging and reduce bloat.
2020-11-29 16:09:45 -08:00
group.py
Missing N or O in AMD Group: Keep going
2020-12-07 09:26:53 +01:00
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
Return context manager from open_file_for_reading
2021-10-31 18:36:38 +01:00
iterative.py
Fix incorrect restructured text.
2020-12-13 16:46:27 -08:00
lib.py
propka3 --version prints version
2020-12-09 10:19:54 -07:00
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
Refactor MolecularContainer.get_pi
2022-08-08 21:29:28 +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
protonate.py: Rename Vanadium element from Va to V
2022-02-24 15:49:36 -05:00
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