Subject: turning chemical names into connection tables

From: "Michael K. Gilson" <[email-masked]>
Date: Thu, 07 Mar 2002 11:18:34 -0500

Hi,

In order to speed data entry on drug-like compounds into BindingDB (www.bindingdb.org), we need a quick method of going from something like "R1=N-(Methylcarbamoyl)methyl" to a molfile or smiles string.  I'd appreciate advice on available software --commercial or academic -- to help with this.

Thanks,
Mike

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From: Jonathan Brecher <[email-masked]>
Date: Thu, 7 Mar 2002 12:22:48 -0500

>In order to speed data entry on drug-like compounds into BindingDB
>(www.bindingdb.org), we need a quick method of going from something like
>"R1=N-(Methylcarbamoyl)methyl" to a molfile or smiles string.  I'd
>appreciate advice on available software --commercial or academic --
>to help with this.

ChemDraw Ultra will do this (assuming you can preprocess to remove the
"R1=" part, and leave just the actual name string).

Note that that specific example likely has a typo.  It's probably intended
to be "(N-methylcarbamoyl)methyl"

Jonathan Brecher
CambridgeSoft Corporation
[email-masked]