Subject: Re: CCL:Formula names from SMILES

From: "Wolf-Dietrich Ihlenfeldt" <[email-masked]>
Date: Thu, 28 Nov 1996 21:23:06 +0100

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:
1) Nakanu nara koroshite shimae hototogisu
2) Nakanu nara nakasete miseyou hototogisu
3) Nakanu nara naku made matou hototogisu