Version 2.0.0

New feature:

The PapyrusDataset class allows for object-oriented 'pandas-style' querying.

Changes

• reader.read_papyrus: raises an error when trying to load the Papyrus++ set with stereochemistry,
• preprocess.keep_source: argument source uses regex matching,
• preprocess.keep_organism: argument organism is now case insensitive when generic_regex=False
• download.download_papyrus now downloads also the README files

Additions:

• preprocess.keep_not_match: keep unmatched column values.
• preprocess.keep_not_contains: keep records whose specified column do not contain the specified value
• preprocess.keep_dissimilar: keep records whose molecules are not similar to the provided molecule
• preprocess.keep_not_substructure: keep records whose molecules are not substructures of the provided molecule

Full Changelog: 1.0.3...2.0.0