Hi, I tried to investigate this, but my C++ is quite rusty, so unless somebody else is on this SMARTS problem, could anyone point me what to look for ?
Yours, Steffen On Mon, 2010-09-13 at 09:14 +0200, Steffen Neumann wrote: > Hi, > > I've hit a problem using SMILES as SMARTS, > which in my case requires using *canonical* SMILES as input, > see the example below. The problem occurs both with ob-2.2.3 > and todays SVN trunk. > > Did I miss anything, or should I open a bug ? > > Yours, > Steffen > > #-------- Cut & Paste from here ------------ > > echo > 'InChI=1S/C9H7N5O/c10-8-7-9(12-4-11-8)14(5-13-7)6-2-1-3-15-6/h2-6H,(H2,10,11,12)' > | babel -i inchi - -o smi > #C1=CC(n2cnc3c(N)ncnc23)OC=1 > #1 molecule converted > #1 info messages 25 audit log messages > > echo 'O' | babel -i smi - -s 'C1=CC(n2cnc3c(N)ncnc23)OC=1' -o smi - > #============================== > #*** Open Babel Error in SMARTSError > # SMARTS Error: > #C1=CC(n2cnc3c(N)ncnc23)OC=1 > # ^ > > echo > 'InChI=1S/C9H7N5O/c10-8-7-9(12-4-11-8)14(5-13-7)6-2-1-3-15-6/h2-6H,(H2,10,11,12)' > | babel -i inchi - -o can > #Nc1ncnc2c1ncn2C1C=C=CO1 > #1 molecule converted > #1 info messages 25 audit log messages > > # Correct: > echo 'O' | babel -i smi - -s 'Nc1ncnc2c1ncn2C1C=C=CO1' -o smi - > #0 molecules converted > -- IPB Halle AG Massenspektrometrie & Bioinformatik Dr. Steffen Neumann http://www.IPB-Halle.DE Weinberg 3 http://msbi.bic-gh.de 06120 Halle Tel. +49 (0) 345 5582 - 1470 +49 (0) 345 5582 - 0 sneumann(at)IPB-Halle.DE Fax. +49 (0) 345 5582 - 1409 ------------------------------------------------------------------------------ Start uncovering the many advantages of virtual appliances and start using them to simplify application deployment and accelerate your shift to cloud computing. http://p.sf.net/sfu/novell-sfdev2dev _______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
