openbabel-bot
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18 years ago Logged In: YES user_id=21420
This is now fixed in the SVN repository for both 2.0.x and development trunk. The bug was caused by an incorrect code change on 5/24. (Oops!)
-Geoff
Original comment by: @ghutchis
examples.py is part of the openbabel distribution and is located in scripts/python.
Running it produces the following warning and error messages: no228@sandwi:~/Tools/OpenBabel/trunk/scripts/python$ python examples.py Should print 0 (atoms) 0 Should print 2 (atoms) 2 Should print 1 (bond) 1 Should print 5 (atoms) 5
*** Open Babel Error in SMARTSError SMARTS Error: [ND3+:1]=[#6]1] ^
============================== *** Open Babel Error in SMARTSError SMARTS Error: [n-:1]1nnnc11]nnc1 ^
============================== *** Open Babel Error in SMARTSError SMARTS Error: [N:1]=[N+:2]=A> ^
============================== *** Open Babel Error in SMARTSError SMARTS Error: O=CN[O-:1]]=A ^
============================== *** Open Babel Error in SMARTSError SMARTS Error: O=CN[O-:1]1]]=A ^
============================== *** Open Babel Error in SMARTSError SMARTS Error: SD3[O-:1][n-:1]1nnnc11]nnc1 ^
============================== *** Open Babel Error in SMARTSError SMARTS Error: SD3[O-:1]-:1]1nnnc11]nnc1 ^
============================== *** Open Babel Error in SMARTSError SMARTS Error: SD4(=O)(=O)[O-:1]-:1] ^
============================== ** Open Babel Error in SMARTSError SMARTS Error: [n+:1]1c[nD2]cc1](~N)(~N)(=O)(=O)[O-:1] ^
============================== ** Open Babel Error in SMARTSError SMARTS Error: O=P([D2,*D3])([O:1])[O:3]O-:1] ^
============================== *** Open Babel Error in SMARTSError SMARTS Error: O=P([!D1])([O:1])O1])[O:3]O-:1] ^
============================== ** Open Babel Error in SMARTSError SMARTS Error: O=P([D2,*D3])([O-:1])[O-:2]3]O-:1] ^
Should print 9 (atoms) after adding hydrogens 9
Is this a bug?
Regards, Noel
Reported by: @baoilleach