Datamol

Latest version: v0.12.5

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0.6.7

**Added:**

- Add `dm.descriptors.n_aromatic_atoms`
- Add `dm.descriptors.n_aromatic_atoms_proportion`
- Add `dm.predictors.esol`
- Add `dm.predictors.esol_from_data`

**Changed:**

- Make `descriptors` a folder (backward compatible).
- Rename `any_descriptor` to `any_rdkit_descriptor` to be more
explicit.

**Authors:**

- Hadrien Mary

0.6.6

**Added:**

- Add `dm.conformers.align_conformers()` to align the conformers of a
list of molecules.

**Changed:**

- New lower bound rdkit version to `\>=2021.09`. See 81 for details.

**Authors:**

- Hadrien Mary

0.6.5

**Fixed:**

- Catch too long integer values in `set_mol_props` and switch to
`SetDoubleProp` instead of `SetIntProp`

**Authors:**

- Hadrien Mary

0.6.4

**Changed:**

- Expose the clean_it flag when enumerating stereoisomers.

**Authors:**

- Hadrien Mary
- Julien Horwood

0.6.3

**Added:**

- Parameters allowing to customize or ignore failures when running the
conformer generation.

**Changed:**

- When the conformer embedding fails, it will now optionally fall back
to using random coordinates.

**Authors:**

- Hadrien Mary
- Julien Horwood

0.6.2

**Added:**

- Add a new `total` arg in `dm.parallelized()` (only useful when the
`progress` is set to `True`)

**Changed:**

- Prevent ` tqdm_kwargs`` collision in \ `dm.parallelized()\`.

**Authors:**

- Hadrien Mary

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