Subject: RE: SDF files

From: "Oellien, F (Frank)" <Frank.Oellien..at..intervet.com>
Date: Tue, 2 Mar 2004 10:28:16 +0100

Hello Richard,

you start with a SD File, right?
What do you want to do with the structures?
Are you searching for specific structures?

If you are using CACTVS, do this:

1. Start csts
2. Write the following code

set infile [molfile open your_sdfile.sdf r]
molfile loop $infile ehandle {
...
... do somehting with the structure ...
...
}

In the body of the loop you can define various methods like Hashcode
calculations, write the structures to other chemical exchange formats,
modify them and so on.

Bye
Frank

Dr. Frank Oellien
Intervet Innovation GmbH | Akzo Nobel
DrugDiscovery / BioChemInformatics
Zur Propstei
55270 Schwabenheim
Tel.: +49 (0)6130-948-365
Fax: +49 (0)6130-948-517
E-Mail: Frank.Oellien..at..intervet.com

-----Original Message-----
From: Richard Wood [mailto:rlw28..at..cornell.edu]
Sent: Dienstag, 2. Mdrz 2004 02:21
To: chemistry..at..ccl.net
Subject: CCL:SDF files

Hi all

I'm trying to glean the structures out of some SDF files that I have. I 
have 3 databases that have structures in them, and I'm trying to get the 
structures out of them.  I've downloaded the SDF toolkit and the program 
CACTUS, but neither of those are helping me.  I can get both programs to 
read the first structure, but I can't get any further than that.

Any suggestions on how to do this, including any other programs that 
could be of help (free would be the best) would be most welcome.

Thanks in advance,
Richard

-- 
Richard L. Wood, Ph. D.
Computational Chemist
SynVax, Inc.
N. Logan, UT 84341

-= This is automatically added to each message by the mailing script =-
To send e-mail to subscribers of CCL put the string CCL: on your Subject:
line
and send your message to:  CHEMISTRY..at..ccl.net

Send your subscription/unsubscription requests to: CHEMISTRY-REQUEST..at..ccl.net

HOME Page: http://www.ccl.net   | Jobs Page: http://www.ccl.net/jobs 

If your mail is bouncing from CCL.NET domain send it to the maintainer:
Jan Labanowski,  jlabanow..at..nd.edu (read about it on CCL Home Page)
-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+

--------------------------------------
This message, including attachments, is confidential and may be privileged.
If you are not an intended recipient, please notify the sender then delete
and destroy the original message and all copies. You should not copy, forward
and/or disclose this message, in whole or in part, without permission of
the sender.
--------------------------------------