Conformers, 2D to 3D algorithms
- From: "Lisa M. Balbes, Ph.D."
<lisa.-at-.balbes.com>
- Subject: Conformers, 2D to 3D algorithms
- Date: Tue, 3 Aug 2004 09:10:08 -0500
I am trying to determine what algorithm(s) are
considered state of the art in 2D to 3D structure
conversion, and in conformer
searching/generation. I am especially interested
in answers to the following questions.
Conformers
----------
1) What algorithms are available?
2) Which one or ones is/are considered best?
3) What software are these implemented in? Any open-source or public domain?
4) Are there "gold standard" test sets for performance?
2D -> 3D
--------
1) What are the standard file formats? Where do the files usually come from?
2) What sort of questions are being asked and answered using this technique?
3) What software are these implemented in?
Again, any open-source or public domain stuff?
4) Are there "gold standard" test sets for performance?
I would appreciate opinions, literature
references, marketing materials...whatever anyone
cares to share. Please respond to me directly,
and I'll be happy to post a summary to the list.
Lisa
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Lisa M. Balbes, Ph.D. lisa.-at-.balbes.com http://www.balbes.com/
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