Subject: Enumeration / SMILES handling software

From: "Mark Mackey" <m.mackey*at*cresset-bmd.com>
Date: Mon, 10 May 2004 15:20:24 +0100

Hi all.

Ib  re looking at quickb  nb  dirty ways to enumerate some libraries for a database. There seem to be hundreds of commercial library enumeration tools out there, most of which are horribly overpriced for what they do :). All we want is to enumerate a couple of libraries reasonably quickly and get the resulting molecules either as OKish 3D structures or as reasonable 2D structures. Enumerating libraries in SMILES space is trivial, but thereb  s a lack of tools available to do the coordinate generation.

So, does anyone know of a free/cheap tool that will either
(a) enumerate simple libraries into, say, SDF files, or
(b) generate 2D or 3D coordinates for SMILES strings.

I know that Corina et al. do (b), but we don't really need very good 3D coordinates (the molecules are going to be subjected to conformational searches and minimisation) so it's overkill and overexpensive for what we want.

Mark.