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volkamerlab
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teachopencadd
TeachOpenCADD: a teaching platform for computer-aided drug design (CADD) using open source packages and data
https://projects.volkamerlab.org/teachopencadd
Creative Commons Attribution 4.0 International
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Less frequent CI runs
#366
mbackenkoehler
opened
1 year ago
3
364 t020 not working under mac os
#365
mbackenkoehler
closed
1 year ago
1
T020: CI fails for MacOS runs
#364
mbackenkoehler
opened
1 year ago
5
T020: update deprecated code fix broken ci
#363
dominiquesydow
closed
1 year ago
3
CI: Exclude T019 again from Windows CI
#362
dominiquesydow
closed
1 year ago
3
T07: Fix fingerprint generator error
#361
hamzaibrahim21
closed
1 year ago
4
dev branch: T007 does not execute
#360
mbackenkoehler
closed
1 year ago
3
dev branch: T019 fails locally
#359
mbackenkoehler
closed
1 year ago
5
T032: filter_explore_activity_data error
#358
hamzaibrahim21
closed
1 year ago
3
T033-38: changed notebook ordering
#357
PaulaKramer
closed
1 year ago
1
T020: openmm warning
#356
mbackenkoehler
opened
1 year ago
2
354 re execute all notebooks with the updated environment
#355
mbackenkoehler
closed
1 year ago
3
Re-execute all notebooks with the updated environment
#354
mbackenkoehler
closed
1 year ago
0
Replace home directories in output by ~
#353
mbackenkoehler
opened
1 year ago
3
Prep 2023.05.1 & 2023.05.2 releases
#352
dominiquesydow
opened
1 year ago
2
T033: Remove talktorial datamol dependency
#351
AndreaVolkamer
closed
1 year ago
2
T018: deprecation warnings and images not showing (#334)
#350
AAriam
closed
1 year ago
0
T011/23 + GHA??: Going through notebooks, checked also text and grammar
#349
f-sod
closed
1 year ago
5
T007/22: Switch to fingerpring generator
#348
hamzaibrahim21
closed
1 year ago
8
T018: warning fixes / molecule images not showing
#347
mbackenkoehler
closed
1 year ago
2
[DL Edition] Update external_dependencies
#346
mbackenkoehler
closed
1 year ago
1
[2023.05.1-base] CI fixes and other housekeeping
#345
mbackenkoehler
closed
1 year ago
2
Update dev branch
#344
mbackenkoehler
closed
1 year ago
1
Molecules not showing in dataframes
#343
mbackenkoehler
closed
1 year ago
1
[404] https://en.gdch.de/network-structures/divisions/computers-in-chemistry-cic.html
#342
hamzaibrahim21
closed
1 year ago
0
Fix dead links
#341
hamzaibrahim21
closed
1 year ago
2
[DL Edition] Add datamol dependency
#339
mbackenkoehler
closed
1 year ago
3
[DL Edition] black and readme issues
#338
mbackenkoehler
closed
1 year ago
1
[DL Edition] Black and README issues
#337
mbackenkoehler
closed
1 year ago
2
Dead links
#336
mbackenkoehler
closed
1 year ago
5
Docs CI: switch to linkinator
#335
mbackenkoehler
closed
1 year ago
5
T018: Deprecation warnings and images not showing
#334
mbackenkoehler
closed
1 year ago
6
Docs CI fails
#333
mbackenkoehler
closed
1 year ago
4
Fixing pytest nbval fails
#332
mbackenkoehler
closed
1 year ago
4
T002: Fix usage of deprecated pandas function
#331
mbackenkoehler
closed
1 year ago
6
T004: Switch to use fingerprint generators
#330
greglandrum
closed
1 year ago
2
CI: New pandas formatting?
#329
dominiquesydow
closed
1 year ago
1
Update notebooks to `pandas`2.0.0
#328
dominiquesydow
closed
1 year ago
1
Merging recent master in mgg-032
#327
jesperswillem
closed
1 year ago
1
[DL Edition] T037: E(3)-invariant graph neural networks
#326
joschka-gross
closed
1 year ago
1
Consider implementing RISE/Reveal slides in notebooks
#325
davidlmobley
opened
1 year ago
1
T023: Fix link to FDA approved kinase inhibitors.
#324
t-kimber
closed
1 year ago
2
CI fails again with un-descriptive conda error message
#323
dominiquesydow
closed
1 year ago
0
T011: Delete deprecated webscraping for image URL
#322
dominiquesydow
closed
1 year ago
1
T010: AttributeError: module 'Bio' has no attribute 'Alphabet'
#321
Debojyoti91
closed
1 year ago
2
[DL Edition] T035: SMILES based property prediction
#320
azmtag
closed
1 year ago
2
New TeachOpenCADD email address
#319
dominiquesydow
closed
1 year ago
2
Note: T032 not available under Windows
#318
dominiquesydow
opened
1 year ago
1
README: Link to new website pages
#317
dominiquesydow
closed
1 year ago
0
Docs: Include new website links
#316
dominiquesydow
closed
1 year ago
0
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