getting enantiomer of structure

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.

ChemAxon 25dcd765a3

26-04-2011 15:13:41

Yes we can do this.


We find a nice place to put this method. We don't want to put it into the Molecule as that class is already huge.

User 870ab5b546

26-04-2011 15:16:24

Still, Molecule is the natural place for it.  Otherwise it will have to be static.

ChemAxon 25dcd765a3

06-05-2011 21:43:08

It will be a new static function in chemaxon/calculations/StereoRecognizer or in chemaxon/calculations/Stereochemistry.java:


public static MoleculeGraph getEnantiomer(MoleculeGraph m)


For 5.5.1 we have only bugfixes, so it can come out in release 5.6.


(Actually the function is ready)