Generalized the alignment/RMSD code

• Generalized the alignment/RMSD code to make it easier to do before and after comparisons in optimizations and similar applications.
• Fixed a bug in the handling of spacegroup names. The full international symbols with added setting information were not properly recognized.

Bugfix in SMILES and enhancements to SMILES and SDF files

• Fixed bug in isomeric SMILES and generally improved the handling of SMILES using RDKit.
• Improved error checking for types when saving properties to the database.
• Added control of properties when going to/from RDKit and OpenBabel.

Bugfix: error reading JSON properties from SDF files

JSON properties were read as strings, not as JSON objects. This is fixed.

Enhanced coordinate precision in SDF files

• The full precision coordinates are added as a property to the SDF file. If the full-precision coordinates are aavailable they are used when reading the SDF file.

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.