wolberlab dynophores issues

wolberlab / dynophores

Dynamic pharmacophore modeling of molecular interactions

https://dynophores.readthedocs.io

MIT License

31 stars 7 forks source link

issues

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input file generation

#67 sherifelsabbagh opened 5 months ago
0
Support Python 3.12 only

#66 dominiquesydow closed 6 months ago
1
Can't run dynoviz (OSError: 'seaborn' is not a valid package style)

#65 hubertrybka closed 6 months ago
4
Update package w.r.t. new black & pandas versions

#64 dominiquesydow closed 1 year ago
1
Update GHA CI.yml file

#63 dominiquesydow closed 1 year ago
1
Update CI config file (use latest `cookiecutter-cms` template)

#62 dominiquesydow opened 1 year ago
0
Update CI schedule to Mondays 3 am UTC

#61 dominiquesydow closed 2 years ago
0
Pin `ipywidgets` < 8 to solve #59

#60 dominiquesydow closed 2 years ago
1
Broken notebooks using ipywidget -> nglview (`AttributeError`)

#59 dominiquesydow opened 2 years ago
0
Ignored linting errors for ipynb not ignored anymore (`flake8-nb`)

#58 dominiquesydow closed 2 years ago
1
Fix docs CI

#57 dominiquesydow closed 2 years ago
1
Trigger CI

#56 dominiquesydow closed 2 years ago
1
Update install details with conda-forge channel

#55 dominiquesydow closed 2 years ago
0
Installation docs assume conda-forge channel already in conda config

#54 dominiquesydow closed 2 years ago
0
Add docs on how to save figures

#53 dominiquesydow closed 1 year ago
1
`seaborn` heatmaps not shown with `%matplotlib widget`

#52 dominiquesydow opened 3 years ago
1
Integrate dynophore generation and visualization

#51 dominiquesydow opened 3 years ago
0
Input Data

#50 hl2500 closed 3 years ago
2
Upgrade codecov-action to v2

#49 dominiquesydow closed 3 years ago
1
Link CodeCov to wolberlab/dynophores repo

#48 dominiquesydow closed 3 years ago
2
Replace in GH URLs dominiquesydow with wolberlab

#47 dominiquesydow closed 3 years ago
0
Improve documentation

#46 dominiquesydow closed 3 years ago
1
Move repo to wolberlab organization

#45 dominiquesydow closed 3 years ago
0
NGLview: Check type for sphere center

#44 dominiquesydow closed 3 years ago
1
Fix CLI usage in docs

#43 dominiquesydow closed 3 years ago
1
Update user guide in docs

#42 dominiquesydow closed 3 years ago
0
Docker container for dynophores?

#41 cap-jmk opened 3 years ago
6
Update documentation

#40 dominiquesydow opened 3 years ago
0
Update dyno notebook

#39 dominiquesydow closed 3 years ago
2
More documention in dynophore Jupyter notebook

#38 dominiquesydow closed 3 years ago
0
Enable CLI tests in CI

#37 dominiquesydow closed 3 years ago
1
Collapse envpartners with same residue and superfeature

#36 dominiquesydow closed 3 years ago
2
Distance plots: Show interaction-relevant distances

#35 dominiquesydow closed 3 years ago
2
Prettify notebook plots

#34 dominiquesydow opened 3 years ago
0
Fix interactive widgets

#33 dominiquesydow closed 3 years ago
2
Color clouds by frame

#32 dominiquesydow closed 3 years ago
2
Simplify rdkit molecule generation for ligand

#31 dominiquesydow closed 3 years ago
2
Plots: Collapse all feature per envpartner

#30 dominiquesydow closed 3 years ago
0
Plots notebook: Save widget state

#29 dominiquesydow closed 3 years ago
2
Extend NGL dynophore visualization

#28 dominiquesydow closed 3 years ago
2
Dynophore 3D viz: NGL PointBuffer artifacts

#27 dominiquesydow opened 3 years ago
1
Move to JupyterLab 3

#26 dominiquesydow closed 3 years ago
0
Open tech tasks for v1.0.0

#25 dominiquesydow opened 3 years ago
0
Improve 2D ligand view

#24 dominiquesydow opened 3 years ago
1
Use plt.eventplot for superfeature/envpartner occurrences

#23 dominiquesydow closed 3 years ago
1
Replace hardcoded feature colors with superfeature color attribute

#22 dominiquesydow closed 3 years ago
0
Update core classes w.r.t. dynophore 0.2 output

#21 dominiquesydow closed 3 years ago
1
Visualisation with d3.js

#20 nadja-mansurov closed 3 years ago
5
Extend cloud information

#19 dominiquesydow closed 3 years ago
2
Add dependency to env variables

#18 nadja-mansurov closed 3 years ago
9