propka

omic/propka

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Author	SHA1	Message	Date
IAlibay	239c8183c9	Initial removal of PROPKA input	2020-11-17 23:31:24 +00:00
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

Author

SHA1

Message

Date

IAlibay

239c8183c9

Initial removal of PROPKA input

2020-11-17 23:31:24 +00:00

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

2 Commits