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.