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datamol-io
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datamol
Molecular Processing Made Easy.
https://docs.datamol.io
Apache License 2.0
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Conformer generation error with specific RDKit version
#229
SergeiNikolenko
opened
3 weeks ago
1
Codecov action not working
#228
zhu0619
opened
1 month ago
0
actions/checkout upgraded to v4
#227
zhu0619
closed
1 month ago
1
refactor to rdFingerprintGenerator
#226
zhu0619
closed
1 month ago
4
Fix deprecation warning for `dm.to_fp`
#225
cwognum
closed
1 month ago
0
Test
#224
Valence-JonnyHsu
closed
4 months ago
0
Allow additional args for colors in lasso
#223
maclandrol
closed
6 months ago
1
pass max_mols to Draw.MolsToGridImage
#222
kkovary
closed
5 months ago
3
`max_mols` is limited to 50 in `dm.to_image`
#221
kkovary
closed
5 months ago
0
unique_id doesn't require MD5 hashing?
#220
DomInvivo
closed
7 months ago
8
Add rdkit as a pypi dep
#219
hadim
closed
7 months ago
1
[WIP] Experiment with pixi for CI
#218
hadim
closed
8 months ago
2
Added function to get the number of stereoisomers
#217
zhu0619
closed
8 months ago
3
Compat with latest RDKit 2023.09
#216
hadim
closed
9 months ago
1
Test new RDKit version `2023_09_1`
#215
hadim
closed
9 months ago
0
Improve the ChEMBL drugs dataset
#214
stwhitfield
closed
9 months ago
2
Improve chembl drugs dataset
#213
hadim
closed
9 months ago
2
Fix ResourceWarning due to unclosed file
#212
kkovary
closed
10 months ago
6
Resolve ResourceWarning due to unclosed file in `datamol/mol.py`
#211
kkovary
closed
10 months ago
0
Make sure paths are string in `datamol.fs.glob`
#210
hadim
closed
10 months ago
0
fix zero division error in conformers
#209
shuyana
closed
11 months ago
5
Add two more datasets + ruff linting
#208
hadim
closed
1 year ago
1
fix small typos
#207
mercuryseries
closed
1 year ago
1
Better control of the circular layout in `circle_grid`
#206
hadim
closed
1 year ago
1
Non-random arrangement in circle grid
#205
PatWalters
closed
1 year ago
4
stray print statement in datamol/viz/_lasso_highlight.py
#204
PatWalters
closed
1 year ago
1
Rewrite dm.viz.circle_grid with RDKit's canvas and support grid image for lasso highlight
#203
maclandrol
closed
1 year ago
2
Removing salts, solvents and/or stereochemistry from a molecule
#202
zhu0619
closed
1 year ago
0
Add two new functions to remove salts and solvents from a molecule
#201
zhu0619
closed
1 year ago
10
Datamol CLI
#200
hadim
opened
1 year ago
0
Allow molecules grid image in `dm.viz.lasso_highlight_image()`
#199
hadim
closed
1 year ago
0
Fix bugs and support atom indices as inputs in the lasso viz function
#198
hadim
closed
1 year ago
1
New more robust datamol release process
#197
hadim
closed
1 year ago
1
Question on dm.viz.circle_grid
#196
PatWalters
closed
1 year ago
5
A couple of problems with dm.viz.lasso_highlight_image
#195
PatWalters
closed
1 year ago
4
Better doc release process + get rid of rever
#194
hadim
closed
1 year ago
0
Minor change to background color of the tabs
#193
cwognum
closed
1 year ago
2
Typo in the sample code on homepage
#191
rkakamilan
closed
1 year ago
3
Failed to access to GCP bucket
#190
rkakamilan
closed
1 year ago
5
Add newest RDKit version and remove oldest and tested with pytest
#189
dessygil
closed
1 year ago
11
fuzzy_scaffold can now return a pandas dataframe that is more readable.
#188
Pakman450
closed
1 year ago
10
Test and check compatibility with RDKit 2023.03.1
#186
hadim
closed
1 year ago
1
I just want to say thanks
#185
peiyaoli
closed
1 year ago
2
Change the docs style with navigation tabs
#184
DomInvivo
closed
1 year ago
3
Documentation link on google is wrong
#183
DomInvivo
closed
1 year ago
4
Load/save dataframe #163
#182
dessygil
closed
1 year ago
6
Lazy loading
#181
hadim
closed
1 year ago
11
Move release process in CI only
#180
hadim
closed
1 year ago
1
Consistent image output
#179
hadim
closed
1 year ago
3
New feature. Users can now use some RDKit FilterCatalog features.
#178
Pakman450
closed
1 year ago
5
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