Changelog

[2024.05.1] - 2024-05-02

Changed

Migrated the computation of atom pairs and topological torsion fingerprints to use the fingerprint generator API

[2024.02.1] - 2024-02-08

Changed

Updated the RDKit required version in the CMake config to 2023.09.1

[2022.04.1] - 2022-04-05

Fixed

#8 - stop using std::result_of (esp. if not needed).

[2022.01.2] - 2022-01-30

Added

Mol standardization functions.

[2022.01.1] - 2022-01-21

Added

sdf_writer aggregate function.
smi_reader and smi_writer functions.

Changed

sdf_reader can be also used as a table-valued function
Mol serialization extended again to AllProps (reverting a change in 2021.07.1)

[2021.07.1] - 2021-07-12

Changed

Mol serialization is now limited to MolProps.
The strategy for indexing binary fingerprints into the rdtree virtual table was substantially reimplemented.

[2021.06.1] - 2021-06-11

Added

mol_find_mcs aggregate function.
Substructure-based mol transformations + Murcko decomposition.
sdf_reader virtual table.
Bindings to RDKit's Periodic Table.

[2021.05.2] - 2021-05-10

Changed

Compiler settings for using the optimized popcnt instructions (-mpopcnt replaces -march=native).

[2021.05.1] - 2021-05-08

Changed

Most of the code was migrated from C to C++ and substantially rewritten. The API is in general similar to the earlier version, but some implicit assumptions and default behaviors have been removed (e.g. implicit promotions of function args from SMILES string to mol are no longer supported). Please refer to the docs for further details (the available documentation was updated, it will be hopefully expanded soon).

Added

This Changelog file.

[2020.12.5] - 2020-12-23