Datamol

Latest version: v0.12.5

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0.7.3

**Changed:**

- Use micromamba during CI.
- Add CI tests for RDKit=2022.03.
- Adapt a test to new rdkit version.

**Fixed:**

- typing for what is returned by dm.align.template_align

**Authors:**

- Hadrien Mary
- michelml

0.7.2

**Changed:**

- allow_r_groups option in dm.align.auto_align_many

**Removed:**

- should_align

**Authors:**

- Hadrien Mary
- michelml

0.7.1

**Added:**

- A new `dm.align` module with various functions to align a list of
molecules. Use `dm.align.template_align` to align a molecule to a
template and `dm.align.auto_align_many` to automatically partition
and align a list of molecules.
- New descriptors: `formal_charge`
- New descriptors: `refractivity`
- New descriptors: `n_rigid_bonds`
- New descriptors: `n_stereo_centers`
- New descriptors: `n_charged_atoms`
- Add `dm.clear_props` to clear all the properties of a mol.
- Add a new dataset in addition to freesolv based on RDKit CDK2 at
`dm.cdk2()`.
- Add `dm.strip_mol_to_core` to remove all R groups from a molecule.
- Add `dm.UNSPECIFIED_BOND`
- `dm.compute_ring_system` to extract the ring systems from a
molecule.

**Changed:**

- Improve typing.
- Improve relative imports coverage.
- Adapt `dm.to_image` to use the `align` module.

**Removed:**

- Remove a lot of `\ type: ignore` as those can be error prone
(hopefully the tests are here!)

**Authors:**

- Hadrien Mary

0.7.0

**Added:**

- Add `dm.conformers.keep_conformers` in order to only keep one or
multiple conformers from a molecules.

**Changed:**

- Change the conformer generation arguments to use
`useRandomCoords=True` by default.
- Start using explicit `Optional` instead of implicit `Optional` for
typing.
- Start using relative imports instead of absolute ones.
- When conformers are not minimized, sort them by energy (can be
turned to False).

**Removed:**

- Remove `fallback_to_random_coords` argument from
`generate_conformers`.

**Authors:**

- Hadrien Mary

0.6.9

**Added:**

- Support for selfies\<2.0.0 in tests

**Changed:**

- Behaviour of all _inchi_ functions to return None with a warning
instead of silently returning an empty string
- Order of str evaluation on convertion function. `isinstance(str)` is
now evaluated before `is None`

**Fixed:**

- Bug in unique_id making this evaluation falling back on
'd41d8cd98f00b204e9800998ecf8427e' on unsupported inputs. Instead
None is returned now

**Authors:**

- Emmanuel Noutahi

0.6.8

**Changed:**

- Add `remove_hs` flag in `dm.read_sdf()`.

**Authors:**

- Hadrien Mary

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