Release 1.1.0

This release include bug fixes and general improvements.

What's Changed

• Atom tests by @luchini18 in #19
• Update requirements.txt by @luchini18 in #20
• Update requirements.txt by @luchini18 in #21
• change n_jobs to workers for query_ball_point arg by @luchini18 in #23
• Slight adjustment to measuring shell volumes by @luchini18 in #24
• V1.1.0 by @luchini18 in #25

New Contributors

• @luchini18 made their first contribution in #19

Full Changelog: 1.0.0...1.1.0

Release 1.0.0

General code improvements, bug fixes

1.2-alpha Release

Includes new parsing for Gaussian input (.com/.gjf) files, along with new 2D contributions from atomic degrees based on molecular connectivities.

1.1-alpha Release

This release adds 2-Dimensional graph-based steric parameters. To measure these, an input file containing SMILES strings is needed, along with a SMILES pattern of a common moiety in all provided structures, to be used as a reference point for measurement. A connectivity matrix will be computed to determine how many bonds away from the reference atom(s) each atom is. For each layer or number of bonds away an atom is from the reference point, atomic contributions to sterics are computed and summed for that layer.

Alpha-Release

1.0-alpha

Images for README.md