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No consistency check on thermo group adjlists #291

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nyee opened this issue Feb 3, 2014 · 0 comments
Open

No consistency check on thermo group adjlists #291

nyee opened this issue Feb 3, 2014 · 0 comments

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@nyee
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nyee commented Feb 3, 2014

When trying to export the RMG-Java database to RMG-Py, I found some errors in thermo groups that should cause RMG to crash. For example, one of the bond orders is 'H' in 3a0405a

4 * Cs 1 {1,S} {5,S} {9,H}

in line 81 of Radical_Dictionary.txt

I will commit corrections for the library, but there should probably be a check on RMG for valid adjacency lists here.

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