Asymetric center

Dear Support,

Using Jchem API 5.1.4, I would like to identify the asymetric center in a molecule to be able to count them. For exemple with an input molecule containing one or more asymetric center, I would like to know how many center there are. If I can identify those center is there any way to easily compare them (for E/Z properties)?

Is it a property of MoleculeGraph or CGGraph?

Thank you very much for your help

Warmest Regards

Jack

Hi,

 

I moved this topic to the appropriate section of the forum, my expert colleagues will answer soon.

 

Best regards,

Szabolcs

Hi,

 

To count chiral centers in a molecule just check the atoms' parity values. If the parity is not 0 then the atom is a chiral center.

see: getParity

You can compare two chiral centers parity value or chirality value.

see also getChirality

Andras