Datamol

Latest version: v0.12.5

Safety actively analyzes 681866 Python packages for vulnerabilities to keep your Python projects secure.

Scan your dependencies

Page 5 of 15

0.7.15

**Fixed:**

- Missing header in the fragment tutorial.

**Authors:**

- Hadrien Mary
- Valence-JonnyHsu

0.7.14

**Added:**

- Add `with_atom_indices` to `dm.to_smiles`. If enable, atom indices
will be added to the SMILES.

**Changed:**

- Changed the default for `dm.fs.is_file()` from
` True`` to \ `False\`.
- Refactor the API doc to breakdown all the submodules in individual
doc. Thanks to MichelML for the suggestion.
- Re-enable pipy activity in rever.

**Fixed:**

- Minor typo in the documentation of `dm.conformers.generate()`

**Authors:**

- Cas
- Hadrien Mary
- Valence-JonnyHsu

0.7.13

**Added:**

- New aligning tutorials.

**Removed:**

- `rdkit` dep from pypi (the dep is only on the conda forge package)

**Fixed:**

- Grammar in tutorials.

**Authors:**

- Hadrien Mary
- Valence-JonnyHsu

0.7.12

**Fixed:**

- Fix minor typos in tutorials

**Authors:**

- Hadrien Mary
- michelml

0.7.11

**Added:**

- Add configurations for dev containers based on the micromamba Docker
image. More informations about dev container at
<https://docs.github.com/en/codespaces/setting-up-your-project-for-codespaces/introduction-to-dev-containers>.
- support for two additional forcefields: MMFF94s with and without
electrostatic component
- energies output along with delta-energy to lowest energy conformer

**Changed:**

- API of dm.conformers.generate() to support choice of forcefield. In
addition ewindow and eratio flags added to reject high energy
conformers, either on absoute scale, or as ratio to rotatable bonds
- Revamped all the datamol tutorials and add new tutorials. Huge
thanks to Valence-jonnyhsu for leading the refactoring of the
datamol tutorials.
- Improve documentation for `dm.standardize_mol()`
- Multiple various docstring and typing improvments.
- Embed the cdk2.sdf and [solubility]()\*.sdf files within the datamol
package to prevent issue with the RDKit config dir.
- Enable strict mode on the documentation to prevent any issues and
inconsistency with the types and docstrings of datamol.
- Refactor micromamba CI to use latest and simplify it.

**Removed:**

- Remove unused and unmaintained `dm.actions` and `dm.reactions`
module.
- Remove `copy` args from `add_hs` and `remove_hs` (RDKit already
returns copies).

**Fixed:**

- Errors in ECFP fingerprints that computes FCFP instead of ECFP.

**Authors:**

- Emmanuel Noutahi
- Hadrien Mary
- Matt

0.7.10

**Added:**

- New possibilities for ambiguous matching of molecules in the
function `reorder_mol_from_template`

**Changed:**

- Replaced `allow_ambiguous_hs_only` by the option `"hs_only"` for the
`ambiguous_match_mode` parameter
- `ambiguous_match_mode` is now a String, no longer a bool.

**Deprecated:**

- `allow_ambiguous_hs_only` is no longer deprecated, but without
warning since the feature is brand new.
- Same for `ambiguous_match_mode` being a bool.

**Authors:**

- DomInvivo
- Hadrien Mary

Page 5 of 15

© 2024 Safety CLI Cybersecurity Inc. All Rights Reserved.