Bugs item #3065756, was opened at 2010-09-14 08:34 Message generated for change (Tracker Item Submitted) made by sneumann You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=428740&aid=3065756&group_id=40728
Please note that this message will contain a full copy of the comment thread, including the initial issue submission, for this request, not just the latest update. Category: Library Functions Group: 2.3.x Status: Open Resolution: None Priority: 5 Private: No Submitted By: Steffen Neumann (sneumann) Assigned to: Nobody/Anonymous (nobody) Summary: Creating SMARTS from SMILES/InChI's - depends on canonical S Initial Comment: 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. #-------- 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 ---------------------------------------------------------------------- You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=428740&aid=3065756&group_id=40728 ------------------------------------------------------------------------------ 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-Devel mailing list OpenBabel-Devel@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-devel
