Datamol

Latest version: v0.12.5

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0.4.2

**Added:**

- More tests for the `dm.similarity` modules + check against RDKit
equivalent methods.
- `dm.same_mol(mol1, mol2)` to check whether 2 molecules are the same
based on their InChiKey.

**Changed:**

- use `scipy` in `dm.similarity.pdist()`.
- Raise an error when a molecule is invalid in
`dm.similarity.pdist/cdist`.

**Deprecated:**

- `dm.similarity.pdist()` nows returns only the dist matrix without
the `valid_idx` vector.

**Fixed:**

- A bug returning an inconsistent dist matrix with
`dm.similarity.pdist()`.

**Authors:**

- Hadrien Mary

0.4.1

**Changed:**

- A better and manually curated API documentation.

**Authors:**

- Hadrien Mary

0.4.0

**Added:**

- Add support for more fingerprint types.
- Two utility functions for molar concentration conversion:
`dm.molar_to_log()` and `dm.log_to_molar()`.
- Add the `dm.utils.fs` module to work with any type of paths (remote
or local).

**Authors:**

- Hadrien Mary

0.3.9

**Added:**

- Add a sanitize flag to `from_df`.
- Automatically detect the mol column in `from_df`.
- Add `add_hs` arg to `sanitize_mol`.

**Changed:**

- Allow input a single molecule to `dm.to_sdf` instead of a list of
mol.
- Preserve mol properties and the frist conformer in
`dm.sanitize_mol`.
- Display a warning message when input mol has multiple conformers in
`dm.sanitize_mol`.

**Fixed:**

- Remove call to `sanitize_mol` in `read_sdf`, instead use
`sanitize=True` from RDKit.
- Remove the `mol` column from the mol properties in `from_df`. It
also fixes `to_sdf`.

**Authors:**

- Hadrien Mary

0.3.8

**Changed:**

- Propagate `sanitize` and `strict_parsing` to `dm.read_sdf`.

**Authors:**

- Hadrien Mary
- Ishan Kumar
- michelml

0.3.7

**Fixed:**

- Fix again and hopefully the last time google analytics.

**Authors:**

- Hadrien Mary

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