determine tetrhedral charility of C

User 55ffa2f197

09-08-2013 18:39:37

Hi, I create the molecule from smiles which has wedged bond off chiral C marked (@@ or @). What function i should use to determine if the C is R or S chiral?


Thanks


Dong

User 55ffa2f197

10-08-2013 02:53:18

OK, it is molecule.getChiralit(atomIdx), it is either 8 (up), or 16 (down)

ChemAxon fc046975bc

12-08-2013 08:09:23

Hi,


Yes, it is the molecule.getChirality(atomidx) method. However, pplease read the API documentation of the method, as does not return up and down but R, S, and it has many other possible return value.


Best Regards,
Peter