#8 OpenBabel import error

[Chi-Hsiu Liang]

I forward this message on behalf of Liu Zhen, a postdoc researcher in SPEME. I am not familiar with OpenBabel part of the code so I put it here and assign it to Chris in the mean time.

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I am working on converting a Gaussian output into a mesmer recognized XML file, but a few problem arose when I followed the attached tutorial with mesmer, as listed below

1. The openbabel software I downloaded from the link provided by the tutorial seems not working in use of both the GUI and the dos command.

2. No files of .log format can be found in the folder example\acetylO2 as indicated by the tutorial

3. When I run the command ‘’babel ..\mesmerTemplate.text *.log acetylO2.ck -ocmlr acetylO2.xml -aL -e -xp -xx --add MW’’, the following

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C:\Program Files (x86)\OpenBabel-2.3.0cm>babel ..\Mesmer-0.1\examples\AcetylO2\MesmerTemplate.text *.log acetylO2.ck -ocmlr acety02.xml -aL -e -xp -xx --add MW

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*** Open Babel Error in OpenBabel::OBConversion::LoadFormatFiles

C:\Program Files (x86)\OpenBabel-2.3.0cm\OBInchi.obf did not load properly

4 reactions converted

1 errors 30 audit log messages

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All the problems hinder me from kick off with any further work on this. Please help!!