From: Andrew F. <fa...@po...> - 2008-09-04 16:21:08
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OK. I'm probably missing something really simple here, but I am converting a dataset from a bunch of grody old hyperchem files into an SD file. Along the way, I am using: mol.title=name to supposedly set the molecule's title to the value of name (just a hacked-up variant of the filename it came from). The problem is that the title doesn't get exported as I write the file to the new sd file. I get a molblock header that looks like: OpenBabel09030819443D 78 81 0 0 0 0 0 0 0 0999 V2000 and then the molecular coordinates. I didn't see anything obvious online about this behavior. Am I doing something really stupid, or is this a known will-fix that I am jumping the gun on? Thanks, Andy |