problems with 2 structures

[Christian Le Gouill]

Hello,
I used Gypsum-DL to convert a library of 35k cmpds from SPECS. However, Gypsum-DL was not able to go through the file. After slicing my libraries in multiple sub-libraries, I was able to identify the 2 molecules that were creating this problem:
N\C(=N/C(=O)C1=CC(Cl)=C(Cl)C=C1)\N=C1\NC(=O)C2=C(S1)C=CC=C2
N\C(=N/C(=O)NC1=CC=C(F)C=C1)\N=C1\NC(=O)C2=C(S1)C=CC=C2

Best,
Christian

[Jacob Durrant]

More details here: https://durrantlab.pitt.edu/forums/topic/a-few-problems/

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