I implemented a new attribute for StationaryPoint, self.chiral. It's an n-atom long vector, one array element for each atom. If the atom is not a chiral center, the value is zero, otherwise it's +1 or -1 based on handedness. It is working for atoms with exactly 4 ligands. I tested it on wells, but it should work on TSs as well.
It will not detect >C=C=C< kind of centers. This will need to be added later
Since it is testing for 4 ligands only, it is not working for SN2 mechanisms. This is a different beast as well, will need to be added later if we run into things with such cases.
I implemented a new attribute for StationaryPoint, self.chiral. It's an n-atom long vector, one array element for each atom. If the atom is not a chiral center, the value is zero, otherwise it's +1 or -1 based on handedness. It is working for atoms with exactly 4 ligands. I tested it on wells, but it should work on TSs as well.