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

..

pdb

unittesting and readme update

2012-11-19 18:36:24 +01:00

results

unittesting and readme update

2012-11-19 18:36:24 +01:00

__init__.py

add test framework

2014-02-22 17:51:04 -05:00

.gitignore

unittesting and readme update

2012-11-19 18:36:24 +01:00

hybrid36.py

handle structures with 100,000 or more atoms

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

pkacalc_test.py

optimize a number of functions

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

runtest.py

Added --titrate_only option and tests for it.

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