Bugfix: yet more issues with property handling

This release ensures that types of properties are correctly handled when reading SDF files.

Bugfix: more issues with property handling.

• The types of properties were not kept when using Open Babel or RDKit, so when properties were reread from an SDF file the JSON properties were converted into strings, causing various errors. This is fixed.

Bugfix: Properties in SDF files

• Transferring properties to the Open Babel and RDKit molecules was incorrect after recent changes to the handling of properties. This fixes the problem, and now SDF files have the properties correctly.

Significant internal enhancement to property handling.

• An internal change, allowing listing and getting properties with wildcards, working with multiple values at once. This is a significant change, but should not affect the user interface. Also consolidated the property handling code for configurations vs systems.

Added support for charge in chemical formulae

• Added support for charge in chemical formulae, e.g. [H2 O]+.

Bugfix: error with charge and multiplicity

• The charge and multiplicity of the system were not correctly set when creating a system from a SMILES string using RDKit. More generally, the charge and multiplicity were not correctly set from an RDKit molecule unless explicitly given in the properties.

Bugfix: error if OpenEye not available

• Fixed an issue with the import of OpenEye that caused an error if OpenEye was not available.

Versions of openbabel, openeye, and rdkit

• Added functions to get the versions of openbabel, openeye, and rdkit that are installed.

Added access to OpenEye mols and SMILES

• Added the ability to create a system from an OpenEye molecule and vice versa. This gives access to the OpenEye toolkit for generating conformers, etc.
• Added the ability to create a system from a SMILES string and create the SMILES string from a system using OpenEye.

Added units to properties in Openbabel molecules

• Any properties on the system and configuration are optionally added to the Openbabel Molecule object for e.g. writing to an SDF file. This adds the units of the properties explicitly