propka

Files

Irfan Alibay 7563a706cf fixes run's single method (#85 )

* Fixes #82
* Changes:
    * input arguments now reflects the changes made to read_molecule_file in #84
    * Writing of pKa file is now optional (default behaviour has been kept). This will be particularly 
       useful downstream where we would just want to have access to the MoleculeContainer object.
     * new test_run file specific for testing run.
* add tests
* add docs

2020-07-17 11:18:07 -07:00

_templates/autosummary

use autosummary to generate most of the API Reference

2020-06-19 15:18:04 -07:00

api.rst

API docs for propka

2020-06-19 16:25:24 -07:00

command.rst

link to the propka3 command page

2020-06-19 22:04:05 -07:00

conf.py

fixes run's single method (#85 )