Re: CCL:smiles to sdf converter
- From: George Vacek <vacek!at!eyesopen.com>
- Organization: OpenEye Scientific Software
- Subject: Re: CCL:smiles to sdf converter
- Date: Wed, 01 Dec 2004 11:52:01 -0700
I am looking for a smiles to sdf converter able to run on PC/Win.
What do you mean by SMI to SDF conversion? For what purpose?
You can use the babel2 script that is shipped with the OEChem Toolkit
to
make the direct conversion. The information will be put into the right
format, but the coordinates will be 0.00 because SMI actually doesn't
have any coordinate information. [Matt Stahl, who wrote Babel with Pat
Walters, is one of the authors of OEChem].
You can use OGHAM to convert SMI into 2D coordinates suitable for
depiction (and also do the depictions).
If you want to generate 3D coordinates check out OMEGA, which will
generate full conformational ensembles.
All of our software runs on a multitude of platforms, including
Windows.
More information on all three is at http://www.eyesopen.com/products/
It's not clear from your signature where you are working, but for
non-commercial use, all OpenEye software is available at no charge.
Regards,
George Vacek
VP, Business Development
OpenEye Scientific Software
vacek!at!eyesopen.com
505.473.7385
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