Nathan Baker 4b3dee54f7 Simplify bonded atom counting. ...

Addresses https://github.com/jensengroup/propka-3.1/pull/33#discussion_r429110880
and https://github.com/jensengroup/propka-3.1/pull/33#discussion_r429111421

2020-05-23 09:26:03 -07:00

..

__init__.py

Add newline to end of __init__.py.

2020-05-12 13:51:24 -07:00

atom.py

Simplify bonded atom counting.

2020-05-23 09:26:03 -07:00

bonds.py

De-lint bonds.py

2020-05-21 19:29:54 -07:00

calculations.py

Nuke some backwards-compatible PROPKA 3.0 support.

2020-05-21 20:50:39 -07:00

conformation_container.py

De-lint propka/atom.py

2020-05-17 17:08:38 -07:00

coupled_groups.py

Output performed with loggers. Adds options --no-print. (#12)

2016-04-28 23:21:35 -07:00

determinant.py

Re-packaged with setuptools for standard installation

2013-07-25 11:14:44 -07:00

determinants.py

De-lint propka/atom.py

2020-05-17 17:08:38 -07:00

group.py

De-lint propka/atom.py

2020-05-17 17:08:38 -07:00

hybrid36.py

Add description of hybrid36.

2020-05-23 09:20:49 -07:00

iterative.py

De-lint propka/atom.py

2020-05-17 17:08:38 -07:00

lib.py

Merge remote-tracking branch 'origin/nathan/argpase' into nathan/tests

2020-05-23 08:25:24 -07:00

ligand_pka_values.py

Output performed with loggers. Adds options --no-print. (#12)

2016-04-28 23:21:35 -07:00

ligand.py

Output performed with loggers. Adds options --no-print. (#12)

2016-04-28 23:21:35 -07:00

molecular_container.py

Output performed with loggers. Adds options --no-print. (#12)

2016-04-28 23:21:35 -07:00

output.py

De-lint propka/atom.py

2020-05-17 17:08:38 -07:00

parameters.py

Output performed with loggers. Adds options --no-print. (#12)

2016-04-28 23:21:35 -07:00

pdb.py

De-lint propka/atom.py

2020-05-17 17:08:38 -07:00

propka.cfg

Re-packaged with setuptools for standard installation

2013-07-25 11:14:44 -07:00

protein_bonds.json

Load data from JSON rather than pickle.

2020-05-05 11:55:45 -07:00

protonate.py

De-lint propka/atom.py

2020-05-17 17:08:38 -07:00

run.py

Replace optparse with argparse.

2020-05-12 13:13:28 -07:00

vector_algebra.py

Output performed with loggers. Adds options --no-print. (#12)

2016-04-28 23:21:35 -07:00

version.py

Output performed with loggers. Adds options --no-print. (#12)

2016-04-28 23:21:35 -07:00