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NullPointer: Aromaticity model #8

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dmischel opened this issue Dec 6, 2016 · 0 comments

dmischel commented Dec 6, 2016 •

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I used this following command on the two attached files (I had to add .txt to the file name to get them to append here):

java8 -Xms500M -Xmx512M -cp SMSD.jar uk.ac.ebi.smsd.cmd.SMSDcmd -Q MOL -q 15422.mol -T MOL -t 58796.mol

and got a coding error:
java.lang.NullPointerException: Aromaticity model requires implicit hydrogen count is set.

I believe these are valid mol files. The program should be able to handle these. So I am submitting this issue as a bug report.

15422.mol.txt
58796.mol.txt

David Mischel
Programmer/Analyst IV
University of California at San Francisco
mischel@cgl.ucsf.edu

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