Open Babel / Bugs / #539 Incorrect recognition of NC(=N) in MOPAC

#539 Incorrect recognition of NC(=N) in MOPAC

Milestone: 2.2.x

Status: open

Owner: nobody

Priority: 5

Updated: 2012-10-23

Created: 2009-07-29

Private: No

Babel does not correctly treat NC(=N) in output MOPAC 7.14 file.
It confuses assignment of single and double bonds.

Indeed, after optimization of the structure with
MOPAC I am getting [NH2]=C[NH]

The output file from MOPAC is enclosed.

Igor Tetko - 2009-07-29

mop.oo

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