OEGenerate2DCoordinates added the following new features to improve the 2D layout of molecules:
|OEChem TK 2.0.2||OEChem TK 2.0.3|
A new OEChem TK example that extracts ring templates for 2D coordinate generation has been added. For more information, see the Extract ring templates section.
A new OEIs2DFormat function that can determine whether the given file format supports 2D coordinate information has been added.
Canonical SMILES generated with the OESMILESFlag.SuperAtoms flag will now respect any value that is placed in the OEAtomBase.GetName field while canonical ordering the molecule. This feature is useful for creating specialized SMILES that can be canonicalized and deduplicated.
The following public API points were largely undocumented and have been removed as internal implementation details, including the removal of the public header:
Additionally, the function OEDisassembleExpressions has been explicitly marked as deprecated in the documentation and will be removed in a future release.