On 23/05/12 13:24, JP wrote: > > The generator is going to give me an empty (third) molecule? So I > have to always dirty my code with m.GetNumAtoms() > 0 in that loop. > What is the empty molecule is at the end of the file (ouch)? >
I'm curious about this point in particular. I don't know the details of your code of course, but it seems to me that it is more pythonic to ask forgiveness than permission. So replace GetNumAtoms() with try/except and catch the exception of bad-stuff-happened - presumably when you do a clean_mol[i] or some such... Paul. ------------------------------------------------------------------------------ Live Security Virtual Conference Exclusive live event will cover all the ways today's security and threat landscape has changed and how IT managers can respond. Discussions will include endpoint security, mobile security and the latest in malware threats. http://www.accelacomm.com/jaw/sfrnl04242012/114/50122263/ _______________________________________________ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
