Chemists: Any free name -> SMILES converters?

[mister_pink]

Hi,

I'm sure any chemists here will be familiar with the magic ChemOffice chemical name to SMILES string function. I'm just wondering if anyone is aware of a free software alternative. I found an article about one, but it seemed pretty poor (failed to convert "benzene" I believe) and I haven't been able to find out anything else about it anyway.

I have a feeling I might not have much luck with this one!

[posburn]

Hi!

Well, I'm not sure if this is the one that you referred to as having failed to convert benzene correctly to SMILES, but BKChem is pretty good:

http://bkchem.zirael.org/features_en.html

Note, I say "pretty good" - I've been fairly frustrated with the lack of user-friendly chemical drawing programs capable of producing publication-quality graphics under Linux. I've tried as many as I could find - Xdrawchem, chemtool, easychem, gchempaint, BKChem (and maybe a few more) - and BKChem is the standout. That said, I am currently using ISISDraw through Wine and generally get better results. Perhaps it's because I was weaned on ISISDraw in grad school so I'm more comfortable with it, but all my drawings look like crap coming from the other programs. That and the layout and usage of some of the other programs borders on nonsensical.

It's really the only thing I "miss" from my Windows days. Of course part of the problem is that OpenOffice can't (or at least I can't get it to) truly embed such objects - I miss being able to double click on my chemical drawings in a text document and have the drawing program open so I can tweak things. As it is, I have to delete the drawing from OO, open wine, open ISISDraw, open the file, tweak it, save, export it (to, e.g. *.wmf), and reinsert it. Not exactly streamlined, but I still wouldn't trade my Ubuntu for anything!

[mister_pink]

That is a bit of a pain! I'm not actually doing that sort of thing at the mo - I've got a database and I want to have the SMILES column filled in automagically from the name. I'll take a look at bkchem though, thanks.