Dear Jochen, the CTFile formats specification can be obtained here http://accelrys.com/products/informatics/cheminformatics/ctfile-formats/no-fee.php for free.
You may check your SDFile/Molfiles against the spec. The V2000 format uses fixed field/line sizes, so it is extremely picky when it comes to tabs, spaces, stray characters and wrong/missing line endings. These are the things to look for when you encounter parsing problems. Best done with a hex editor. This is also the reason why people on this list asked for the file. If you put Molfiles in an eMail as text, the correct formatting is almost always lost and you end up with garbage. The Molfile parser of OpenBabel is far from being feature complete, but it has no known problems with parsing the connection table so I'd recommend to take a look at your file and check it against the spec. best regards, Ernst-Georg ------------------------------------------------------------------------------ Systems Optimization Self Assessment Improve efficiency and utilization of IT resources. Drive out cost and improve service delivery. Take 5 minutes to use this Systems Optimization Self Assessment. http://www.accelacomm.com/jaw/sdnl/114/51450054/ _______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
