volkamerlab opencadd issues

volkamerlab / opencadd

A Python library for structural cheminformatics

https://opencadd.readthedocs.io

MIT License

91 stars 18 forks source link

issues

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Biopython version may enforce old Python version

#161 kabu00002 opened 4 days ago
0
T012- Swagger Mapping Error

#160 seymasoyler opened 1 month ago
0
Structure.from_pdbid broken: MMTF download deprecated

#159 dominiquesydow opened 1 month ago
2
[BUG] ImportError: cannot import name 'ParamSpec' from 'typing_extensions'

#158 yanz-24 opened 6 months ago
0
Biopython update

#157 pipaj97 opened 1 year ago
6
Upgrade package and repo infrastructure

#156 AAriam opened 1 year ago
4
Why might the aligner be failing on these PDB files?

#155 noahharrison64 opened 1 year ago
0
Only MDAnalysis superpose alghorithms worked while MMLigner and TheseusAligner did not.

#154 njbamboo opened 1 year ago
0
Update formatting (black version 23.3.0)

#153 dominiquesydow closed 1 year ago
1
Update GHA CI configs

#152 dominiquesydow closed 1 year ago
1
V2

#151 AAriam closed 1 year ago
0
Move OpenCADD-KLIFS paper to papers/ folder

#150 dominiquesydow closed 2 years ago
0
Superposition: Cast universes w and w/o models to atom groups

#149 dominiquesydow closed 2 years ago
1
Docs: Set sphinx language from None to en

#148 dominiquesydow closed 2 years ago
1
Superposition align function fails when no models available in MDA Universe

#147 noahharrison64 closed 2 years ago
5
CI and Docs: Use mamba

#146 dominiquesydow closed 2 years ago
0
Add CITATION.cff

#145 dominiquesydow opened 2 years ago
0
Run CI weekly (not daily)

#144 dominiquesydow closed 2 years ago
1
Mmligner improvements

#143 pipaj97 opened 2 years ago
3
Fix CI (pylint)

#142 dominiquesydow closed 2 years ago
1
Add JOSS publication to README

#141 dominiquesydow closed 2 years ago
0
minor changes in paper

#140 danielskatz closed 2 years ago
0
Zenodo not linked to GitHub releases

#139 dominiquesydow closed 2 years ago
1
Unpin `nbsphinx`

#138 dominiquesydow opened 2 years ago
0
Fix docs CI fails

#137 dominiquesydow closed 2 years ago
2
Unpin `setuptools`

#136 dominiquesydow opened 2 years ago
0
Revise OpenCADD-KLIFS manuscript (issues #133 and #134)

#135 dominiquesydow closed 2 years ago
2
State of the field missing in JOSS paper

#134 ojeda-e closed 2 years ago
3
Comments on JOSS manuscript

#133 andrewtarzia closed 2 years ago
4
Clarify OpenCADD installation (issue #127)

#132 dominiquesydow closed 2 years ago
1
OpenCADD-KLIFS: Sync stat. of need in paper with docs (issue #124)

#131 dominiquesydow closed 2 years ago
0
Docs: Extend installation instructions (add `conda-forge` channel note)

#130 dominiquesydow closed 2 years ago
1
An alternative to conda/mamba-based installation

#129 andrewtarzia closed 2 years ago
3
Get PDF compiled for JOSS review

#128 andrewtarzia closed 2 years ago
3
List of minimum dependencies missing (plus questions about installation instructions)

#127 ojeda-e closed 2 years ago
11
Installation docs assume conda-forge channel already in conda config

#126 mcs07 closed 2 years ago
1
OpenCADD-KLIFS: Add statement of need

#125 dominiquesydow closed 2 years ago
2
Statement of need not found in documentation

#124 ojeda-e closed 2 years ago
2
`superposer` cli referening commented-out args

#123 ljmartin closed 2 years ago
3
Update docstring for KLIFS RMSD values

#122 dominiquesydow closed 2 years ago
1
Move OpenCADD-KLIFS paper to `paper` folder

#121 dominiquesydow closed 2 years ago
1
Update env (sync with cf recipe)

#120 dominiquesydow closed 2 years ago
1
Add zenodo badge

#119 dominiquesydow closed 2 years ago
0
Note WIP vs. finished modules

#118 dominiquesydow closed 2 years ago
0
Base branch for `superposer` updates

#117 dominiquesydow closed 2 years ago
9
Remove io __init__ imports (to enable OpenCADD-KLIFS only deps)

#116 dominiquesydow closed 2 years ago
1
Add selection option

#115 pipaj97 closed 2 years ago
1
Add clustal omega

#114 pipaj97 closed 2 years ago
2
TheseusAligner performs a wrong tranformation

#113 pipaj97 opened 2 years ago
0
Add first draft of OpenCADD-KLIFS paper

#112 dominiquesydow closed 2 years ago
2