User 870ab5b546
24-04-2011 20:19:46
There does not appear to be a Java API method to convert a molecule into its enantiomer. If the molecule has been imported from a SMILES string, then one must also first convert the molecule from 0D to 2D with either clean() or setDim() and then multiply all the atomic x-coordinates by -1. If the molecule is already 2D, one just multiplies all the atomic x-coordinates by -1.
'Twould be rather convenient to have a Java method, Molecule.getEnantiomer() or mirror(), that converts both 0D and 2D molecules to their enantiomers. In fact, MarvinSketch already has a mirror() function that is accessible from the GUI.