Comments (4)
Thanks for the feedbacks. This feature is quite new and so not fully mature yet!
Thanks for 1) and 2), those are indeed two implementation mistakes.
As for 3), it would be nice to see those two features indeed and we already thought about those but didn't get the time to implement them yet!
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This is fixed in #198
Thanks for reporting the bugs but also for digging into the code and debugging those issues. This is much appreciated!
It would be great to do lasso highlighting with a grid containing multiple images.
I won't be able to tackle that short term but will open an issue so we don't forget!
It would be helpful to have a function that would accept a list of lists of atom indices to be highlighted in addition to the existing function that takes SMILES.
In the same PR as above, you can now do:
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This is fantastic, thank you!
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For the record: #199
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Related Issues (20)
- Test and check compatibility with RDKit 2023.03.1 HOT 1
- Failed to access to GCP bucket HOT 5
- Typo in the sample code on homepage HOT 3
- Better doc release process + get rid of rever
- Question on dm.viz.circle_grid HOT 5
- Allow molecules grid image in `dm.viz.lasso_highlight_image()`
- Datamol CLI
- Removing salts, solvents and/or stereochemistry from a molecule
- stray print statement in datamol/viz/_lasso_highlight.py HOT 1
- Non-random arrangement in circle grid HOT 4
- Resolve ResourceWarning due to unclosed file in `datamol/mol.py`
- Improve chembl drugs dataset HOT 2
- Test new RDKit version `2023_09_1`
- unique_id doesn't require MD5 hashing? HOT 8
- `max_mols` is limited to 50 in `dm.to_image`
- Test
- Fix deprecation warning for `dm.to_fp`
- Codecov action not working
- Conformer generation error with specific RDKit version HOT 1
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