Changelog

0.5.0

The first tracked version. The main features are:

• The mace.Complex class describing mononuclear octahedral and square-planar metal complexes:

  • the mace.Complex.GetStereomers() method for stereomer search;

  • mace.Complex.AddConformers() and mace.Complex.AddConstrainedConformers() methods for generation of 3D atomic coordinates;

  • the mace.Complex.GetRepresentativeConfs() method for filtering representative set of conformers;

  • the mace.Complex.GetBondedLigand() method extracting geometry of coordinated ligand (to use in molSimplify).

• The mace.ComplexFromXYZFile() function reading complex from the epic-mace-generated xyz-file.

• The mace.AddSubsToMol() function functionalizing ligands and complexes by adding substituents.

• Command-line interface:

  • epic-mace: supports all main features of the mace package;

  • epic-mace-quickstart: generates templates for epic-mace’s input and substituents files.