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

Fixing ga once for all (hopefully). Besides that nothing ne on the datamol side.

0.3.6

Changed:

• Add s3fs and gcsfs as hard dep

Authors:

• Hadrien Mary

0.3.5

Fix analytics id code on the doc website.

Authors:

• Hadrien Mary
• michelml

0.3.4

Nothing to see here, only a release for the documentation.

Authors:

• Hadrien Mary

0.3.3

Changed:

• New logo.

Authors:

• Hadrien Mary