Comments (6)
Thanks again! Added in this commit d1a6752
from moleculekit.
Corresponding PR: #67
from moleculekit.
Hey Clemens, thanks for the PR.
We can only accept PRs if you sign an agreement found on this page https://software.acellera.com/docs/latest/htmd/developers/howto.html#contributor-agreement
Alternatively if you don't want to sign an agreement I can also add them myself, as you like.
from moleculekit.
Dear Stefan,
Please feel free to add my suggested changes yourself.
Thanks for your help and best regards,
Clemens
from moleculekit.
Sorry for removing the underscore. I agree it's correct python style, it's just that moleculekit is a naming convention mess so I just followed the rest of the file's style. At some point I need to standardize all variable names.
from moleculekit.
Makes perfect sense, I didn't pay attention to the naming convention, sorry about that. One could also add featurenames
to the docstring. :)
from moleculekit.
Related Issues (20)
- Add support for preparing non-canonical residues with backbone modifications HOT 1
- Small molecule CIFs can have ? coordinates HOT 1
- Wrapping bug puts water atoms way outside the box in a small set of frames HOT 1
- Finding difference between voxels of two different protein HOT 1
- PIP incompatibility: filename has '1.2.0', but metadata has '0' HOT 5
- Protein atoms regarded as nonprotein atoms by atomselect() HOT 2
- Add sasa option to the atom selection language HOT 2
- Update getFingerprint in moleculekit HOT 2
- SmallMolLib unexpected behaviour HOT 4
- atomselect fails on resnames that start with number HOT 3
- Syntax error with atomselect HOT 6
- ImportError HOT 3
- Conda package contains `.h` and `.cpp` HOT 7
- `atomselect` doesn't recognize `numbonds` HOT 1
- Failed to parse selection resid<200 HOT 3
- ValueError: Unable to debump biomolecule. Biomolecular structure is incomplete: Found gap in biomolecule structure for atom ATOM HOT 6
- Editing velocity files HOT 2
- numpy version, infinite loop when calling Molecule HOT 2
- `atomselect` improvements
- Fix issue with terminal histidine protonation HOT 2
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