getting indexes of chiral atoms-no configuration specified

User a52f97d128

27-10-2005 16:37:20

Hello all,





mol being an instance of Molecule :





Code:



mol.getChirality(i)==StereoConstants.CHIRALITY_S





allows to know if atom i of mol is S





Code:



mol.getChirality(i)==StereoConstants.CHIRALITY_R





allows to know if atom i of mol is R





Is there a way to know if atom i is chiral if no R/S configuration is specified ?





Thanks,





Vincent

ChemAxon 25dcd765a3

28-10-2005 08:42:55

Hi Vincent,
Quote:
Is there a way to know if atom i is chiral if no R/S configuration is specified ?
If the molecule is not in 0D then


Code:
mol.getChirality(i)==StereoConstants.PARITY_EITHER






However this doesn't work for molecules in 0D.


If the molecule is in 0D 0 is returned both chiral and achiral case.


I think we will correct the getChirality method to work the 0D case as the 2D.

ChemAxon 25dcd765a3

25-08-2006 12:57:53

I'm ready with it. Now it works in 0D also.


It will be available from Marvin 4.1.2.