Dear all,
I encountered a problem during the usage of resonance isomers in CDK.
We are working with aromatic species, the problem is the following:
When we enter next two species, 7 isomers are generated for the first one and 5
for the second one.
InChI=1S/C10H9/c1-8-4-2-5-9-6-3-7-10(8)9/h2-5,7H,1,6H2
InChI=1S/C10H9/c1-8-4-2-5-9-6-3-7-10(8)9/h2-6H,1,7H2
I checked the 7 isomers generated by the first molecule. Of the 6 isomers I
found manually, CDK could generate 5, of which 2 were 2 times accounted for.
In case we generate the isomers of all isomers that were generated in the first
place, we get the following:
InChI=1S/C10H9/c1-8-4-2-5-9-6-3-7-10(8)9/h2-5,7H,1,6H2
1. 7 isomers were generated
2. If we generate isomers from these isomers we get: 7,7,3,6,3,6,3 isomers
each.
InChI=1S/C10H9/c1-8-4-2-5-9-6-3-7-10(8)9/h2-6H,1,7H2
1. 5 isomers were generated
2. If we generate isomers from these isomers we get: 5,2,5,2,5 isomers each.
To conclude, I think there is the problem that some isomers were generated
twice and that some isomers were not generated at all. The generation of
isomers starting from different isomers should result in the same amount of
isomers.
Can anyone help me to fix this problem?
Kind regards,
Florence Vermeire
------------------------------------------------------------
Florence Vermeire
PhD student
Ghent University
Laboratory for Chemical Technology
http://www.lct.ugent.be<http://www.lct.ugent.be/>
Technologiepark 918
B-9052 Zwijnaarde
Belgium
E-mail: florence.verme...@ugent.be<mailto:florence.verme...@ugent.be>
Disclaimer:
helpdesk.ugent.be/e-maildisclaimer.php<http://helpdesk.ugent.be/e-maildisclaimer.php>
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