cactvs csed script request
- From: Nathan Haigh <n.haigh)at(sheffield.ac.uk>
- Organization: University of Sheffield
- Subject: cactvs csed script request
- Date: Tue, 14 Jun 2005 16:35:29 +0100
Hi,
im a bioinformatician working on a metabolomics project. I'm trying to
get to grips with representing moleules as smiles for use in a
database.
I want to be able to convert smiles to unique smiles and have
downloaded
and installed cactvs.
Does anyone have a script that can do this conversion from the command line?
Thanks
Nathan
begin:vcard
fn:Nathan Haigh
n:Haigh;Nathan
org:University of Sheffield;Animal and Plant Sciences
adr:;;Western Bank;Sheffield;South Yorkshire;S10 2TN;England
email;internet:n.haigh"sheffield.ac.uk
title:Mr
tel;work:+44 (0)114 22 20112
tel;fax:+44 (0)114 22 20002
tel;home:+44 (0)1484 660 894
tel;cell:+44 (0)7742 533 569
x-mozilla-html:TRUE
version:2.1
end:vcard