Soften Connectivity Detection Rules

Si–C bonds to t-Butyl groups at some levels of theory breaking, this change makes the detection of "bonds" a bit more permissive.

corin

Add Radical Support For SMILES

(should have done this a while ago)

Continued SMILES Optimization

v0.2.23

modify smiles stuff

hotfix - rdkit documentation confuses me

v0.2.22

move fast and break things...

Improve SMILES Robustness

Having issues with malformed SMILES strings crashing Rowan servers, so adding some multi-step checks to speed things up

Charges w/ SMILES

Before this release, you could generate cctk.Molecule objects from SMILES strings via RDKit, but the charge information was just discarded. This is stupid because SMILES contains charge information and cctk.Molecule objects also contain charge information. This has now been fixed.

Remove Surprising Mol Connectivity Behavior

minor stuff, just some surprising undocumented behavior I'm removing

Linting, Modernization

No feature enhancements - bringing things more in line with Python best practices, to remove warning messages from e.g. pkg_resources (which is moving towards deprecation). Linting also caught some bugs...

ORCA Parsing

Vastly improved parsing of ORCA files.

Improve Rdkit Generation for Large Molecules

As the title implies.