Matvey Adzhigirey 8084b31393 Added --titrate_only option and tests for it. ...

This option makes it possible for PROPKA to treat only a subset of protein
residues as titratable.

2014-08-20 20:14:38 -04:00

..

__init__.py

Re-packaged with setuptools for standard installation

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

atom.py

replace empty chains with "_" instead "A"

2014-02-27 18:15:18 -05:00

bonds.py

optimize a number of functions

2014-02-27 18:15:18 -05:00

calculations.py

optimize a number of functions

2014-02-27 18:15:18 -05:00

conformation_container.py

Added --titrate_only option and tests for it.

2014-08-20 20:14:38 -04:00

coupled_groups.py

Re-packaged with setuptools for standard installation

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

determinant.py

Re-packaged with setuptools for standard installation

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

determinants.py

Fix a number of crashes and special conditions

2014-02-27 18:15:18 -05:00

group.py

Added --titrate_only option and tests for it.

2014-08-20 20:14:38 -04:00

hybrid36.py

handle structures with 100,000 or more atoms

2014-02-27 18:15:18 -05:00

iterative.py

Re-packaged with setuptools for standard installation

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

lib.py

Added --titrate_only option and tests for it.

2014-08-20 20:14:38 -04:00

ligand_pka_values.py

Re-packaged with setuptools for standard installation

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

ligand.py

Re-packaged with setuptools for standard installation

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

molecular_container.py

Added --titrate_only option and tests for it.

2014-08-20 20:14:38 -04:00

output.py

Re-packaged with setuptools for standard installation

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

parameters.py

use pkg_resources to access bundled files

2013-07-25 11:40:50 -07:00

pdb.py

optimize a number of functions

2014-02-27 18:15:18 -05:00

propka.cfg

Re-packaged with setuptools for standard installation

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

protein_bonds.dat

Re-packaged with setuptools for standard installation

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

protonate.py

Fix a number of crashes and special conditions

2014-02-27 18:15:18 -05:00

run.py

Re-packaged with setuptools for standard installation

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

vector_algebra.py

Re-packaged with setuptools for standard installation

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

version.py

Re-packaged with setuptools for standard installation

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