Q: Are there file types that store arbitrary property values for atoms?
I've implemented arrays (atom properties), matrices (distance matrices), and some other things for JOELib.
They can be stored AND readed as SDF and CML2 (please use CVS version!).
CACTVS can be readed (writer should not be used for properties).
For a more general CML2 format support, e.g. like atom-pair descriptors, i've started a discussion with Egon Willighagen and Peter Murray-Rust, feel free to join.
http://www-ra.informatik.uni-tuebingen.de/mitarb/wegner/private/cml/cmlAndDescriptors.htm
Because i've also two non-public MCS algorithms for pharmacophore detection, a standard would be nice to store such elements.
BTW, do you know JOELib's PDF export, it stores (non-complex) scalar descriptor values also.
Kind regards, Joerg
-- Dipl. Chem. Joerg K. Wegner Center of Bioinformatics Tuebingen (ZBIT) Department of Computer Architecture Univ. Tuebingen, Sand 1, D-72076 Tuebingen, Germany Phone: (+49/0) 7071 29 78970 Fax: (+49/0) 7071 29 5091 E-Mail: mailto:[EMAIL PROTECTED] WWW: http://www-ra.informatik.uni-tuebingen.de -- Never mistake motion for action. (E. Hemingway)
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