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volkamerlab
/
opencadd
A Python library for structural cheminformatics
https://opencadd.readthedocs.io
MIT License
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18
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[BUG] ImportError: cannot import name 'ParamSpec' from 'typing_extensions'
#158
yanz-24
opened
3 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
1 year ago
0
Superposition: Cast universes w and w/o models to atom groups
#149
dominiquesydow
closed
1 year ago
1
Docs: Set sphinx language from None to en
#148
dominiquesydow
closed
1 year ago
1
Superposition align function fails when no models available in MDA Universe
#147
noahharrison64
closed
1 year ago
5
CI and Docs: Use mamba
#146
dominiquesydow
closed
1 year 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
KLIFS: Update docs text!
#111
dominiquesydow
closed
2 years ago
0
Add KLIFS structures' modified residues
#110
dominiquesydow
closed
2 years ago
0
Remove `jsonschema` from environments
#109
dominiquesydow
closed
2 years ago
0
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