From MAILER-DAEMON@www.ccl.net  Thu Nov 28 15:49:52 1996
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From: "Wolf-Dietrich Ihlenfeldt" <wdi@eros.ccc.uni-erlangen.de>
Message-Id: <9611282123.ZM18231@eros.ccc.uni-erlangen.de>
Date: Thu, 28 Nov 1996 21:23:06 +0100
In-Reply-To: iguana@one.net (Ray Crawford)
        "CCL:Formula names from SMILES" (Nov 28, 10:55)
References: <199611281555.KAA08038@one.net>
Reply-To: wdi@eros.ccc.uni-erlangen.de
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To: iguana@one.net (Ray Crawford)
Subject: Re: CCL:Formula names from SMILES
Cc: chemistry@www.ccl.net
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On Nov 28, 10:55, Ray Crawford wrote:
> Subject: CCL:Formula names from SMILES
> Howdy!!
>
>         I was wondering if anyone out there knows of a program (or script)
> that converts Daylight SMILES to molecular formulas...  I was getting ready
> to write my own script in PERL but decided to ask before dedicating a few
> hours to the task...

Assuming that your want something like 'C3H8' from SMILES
string 'CCC':

Get the CACTVS tools (http://schiele.organik.uni-erlangen.de/cactvs).
The structure editor (csed) can convert SMILES to structures and
will also display the formula.

For batch processing, write a script for the GUI-less
'tclserver' program in the package:
(reads from stdin, writes to stdout)

#!/usr/local/bin/tclserver
while 1 {
	set smiles [gets]
	if {$smiles==""} exit
	set ehandle [ens create $smiles]
	puts [ens get $ehandle E_FORMULA]
	ens delete $ehandle
}


-- 
Dr. Wolf-D. Ihlenfeldt
Computer Chemistry Center, University of Erlangen-Nuernberg
Naegelsbachstrasse 25, D-91052 Erlangen (Germany)
Tel (+49)-(0)9131-85-6579  Fax (+49)-(0)9131-85-6566
---
The three proven methods for ultimate success and fame:
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