Chirality detection

If I have smiles like "C(C)(Cl)(Br)F", can function getChirality(i) detect the chirality as unassigned instead of 0?





I read the post at


http://www.chemaxon.com/forum/viewpost1020.html





but it seems not working.

Hi Jun,





That functionality is already available in the TopologyAnalyser plugin.





Please see this forum topic for details:





http://www.chemaxon.com/forum/ftopic1749.html





Let us know if it helps.





Best regards,


Szabolcs

Thanks, but it is asking for license. Jun

Yes, you need a license key to use it.


Our sales department contants you.

I have checked that the latest Marvin version gives unassigned chirality and not 0.





The following SMILES: C(C)(Cl)(Br)F has the parities and Chirailites:


0 Parity 48 Chirality 48


1 Parity 0 Chirality 0


2 Parity 0 Chirality 0


3 Parity 0 Chirality 0


4 Parity 0 Chirality 0





as you can see the first atom has chirality 48 which is not 0.


The 48 is just means unspecified.


It is PARITY_ODD|PARITY_EVEN = PARITY_EITHER.


The PARITY_EITHER means that the atom has unassigned chirality.








However I have found some bugs so I have corrected them. The next release will contain the found bugfixes also.