Dear all,
I am using cdk-1.2.3 version and I want to calculate some descriptors.
But when calculating the PEOE Partial Charge for some molecules (for example
:
COC1=CC=C(c...@h]2n(C)C(=O)[...@h](C)NC(=O)[C@@H](C)NC(=O)[...@h]3cc4=cc=c(O)C(OC
5=CC=C(C=C5)C(O)[...@h](N(C)C(=O)[...@h](C)NC2=O)C(=O)N3C)=C4)C=C1 ), it takes
more than 30 minutes.
I also tried this molecule with other software, and it was as fast as for
other compounds (ie. Few seconds).
Is somebody already had this problem ?
How to fix it ?
Is it possible to put a timeout duration ?
Thanks for your help.
Sincerely,
Gwen
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