Datamol

Latest version: v0.12.5

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0.7.9

**Added:**

- `datamol.graph.match_molecular_graphs`, with unit-tests
- `datamol.graph.reorder_mol_from_template`, with unit-tests

**Changed:**

- Typing in `datamol.graph.py`, changed `rdkit.Chem.rdchem.Mol` to
`dm.Mol`

**Deprecated:**

- NOTHING

**Removed:**

- NOTHING

**Fixed:**

- NOTHING

**Security:**

- NOTHING

**Authors:**

- DomInvivo
- Emmanuel Noutahi

0.7.8

**Fixed:**

- Bug in `dm.conformer.generate()` when multiple conformers had equal
energies
- Fix the documentation.

**Authors:**

- Cas
- Hadrien Mary

0.7.7

**Added:**

- Add `dm.read_molblock()` and `dm.to_molblock()` functions.
- Add `dm.to_xlsx()` function.

**Fixed:**

- Fix the API doc.

**Authors:**

- Hadrien Mary

0.7.6

**Changed:**

- Add `joblib_batch_size` in `dm.parallelized_with_batches()` to be
able to control the joblib batch size (which is different than the
`dm.parallelized_with_batches` batch size.
- Various small improvements for unit tests.

**Authors:**

- Hadrien Mary

0.7.5

**Added:**

- Add `dm.parallelized_with_batches()` to parallelize workload with a
function that take a batch of inputs.

**Authors:**

- Hadrien Mary

0.7.4

**Changed:**

- Don't import `sasscorer` by default but only during the call to
`dm.descriptors.sas(mol)`

**Authors:**

- Hadrien Mary

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