Comments (6)
stefdoerr
commented on August 28, 2024
1
Thanks again! Added in this commit d1a6752
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cisert
commented on August 28, 2024
Corresponding PR: #67
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stefdoerr
commented on August 28, 2024
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.
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cisert
commented on August 28, 2024
Dear Stefan,
Please feel free to add my suggested changes yourself.
Thanks for your help and best regards,
Clemens
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stefdoerr
commented on August 28, 2024
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.
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cisert
commented on August 28, 2024
Makes perfect sense, I didn't pay attention to the naming convention, sorry about that. One could also add featurenames to the docstring. :)
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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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