Removal of PROPKA input #100
Conversation
Codecov Report
@@ Coverage Diff @@
## master #100 +/- ##
==========================================
+ Coverage 72.41% 73.27% +0.86%
==========================================
Files 24 24
Lines 4143 3982 -161
==========================================
- Hits 3000 2918 -82
+ Misses 1143 1064 -79
Continue to review full report at Codecov.
|
| :class:`~propka.molecular_container.MolecularContainer` object. | ||
|
|
||
| >>> read_molecule_file('test.pdb', mol_container, | ||
| stream=string_io_object) | ||
| <propka.molecular_container.MolecularContainer at 0x7f6e0c8f2310> | ||
|
|
||
|
|
||
| .. versionchanged:: 3.4.0 | ||
| PROPKA input files (extension: `.propka_input`) are no longer read. | ||
| """ | ||
| input_path = Path(filename) | ||
| mol_container.name = input_path.stem |
There was a problem hiding this comment.
Testing inputs by extension is probably not really necessary anymore. Thoughts about just removing this logic and just assuming everything being passed in a PDB file?
(that being said, removing the need for filename is going to break the API again...)
There was a problem hiding this comment.
I think we should just leave it as-is for now.
| .. versionchanged:: 3.4.0 | ||
| :meth:`make_input_line` and :meth:`get_input_parameters` have been | ||
| removed as reading/writing PROPKA input is no longer supported. | ||
| """ | ||
|
|
||
| def __init__(self, line=None): | ||
| """Initialize Atom object. |
There was a problem hiding this comment.
group_label, group_model_pka and group_model_pka_set are now unused and don't need to be initialized.
There was a problem hiding this comment.
Thanks, had forgotten about those, fixed in 3ca6747 :)
Fixes #99
Changes made in this PR:
To do: