Subject: Re: CCL:SMILES Database?

From: <[email-masked]>
Date: Sun, 13 Jul 97 23:10:37 EDT

>Does anyone know of a public-domain database of SMILES strings for commonly-
>occurring small organic molecules and functional groups?  I'm looking for
>something containing several hundred or more species.

You're going to be really hard put to locate anything in the public domain.
Most everyone tends to retain copyright even on materials they make publically
accessible.  Your best bet would probably be (US) government data which, 
with one notable exception, is in the public domain.  Problem is, the
government isn't real fond of SMILES strings.  They have some WLNs, but I
don't think I've seen any SMILES.

If you only need a few hundred, you might be best off creating your own:
C methane
CC ethane
CCC propane

etc.

Jonathan Brecher
CambridgeSoft Corporation
[email-masked]