Comments (5)
maclandrol
commented on August 16, 2024
Wouldn't using the rdkit PandaTools be better here ?
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hadim
commented on August 16, 2024
I haven't really used PandasTools to be honest. I'll look into it.
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hadim
commented on August 16, 2024
Add also options for sanitize and addhs.
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hadim
commented on August 16, 2024
But when using to_df you input a list of molecules. Let's say you want to preserve some atomic props of the conformed, using PandasTools.AddMoleculeColumnToFrame won't work since the mol are constructed from a SMILES columns. Will revert in my PR.
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hadim
commented on August 16, 2024
See 4afd0fc
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Related Issues (20)
- Documentation link on google is wrong HOT 4
- I just want to say thanks HOT 2
- 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
- A couple of problems with dm.viz.lasso_highlight_image HOT 4
- 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`
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