From: Egon Willighagen <e.willighagen@sc...> - 2005-02-08 08:04:52
some time ago I've setup a dictionary of descriptors. This is to increase the
interoperability between computer programs.
The idea is that software that implements descriptors, for each descriptor
refers to an entry in this dictionary. This ensures that people can compare
the descriptor numbers calculated between programs, and as such compare
the actual implementation.
The CDK project is now populating this dictionary, as well as a metadata
dictionary that contains describes terminology used in the descriptor
dictionary. It's all at a early stage, but the architecture is easy (XML
based, with a XSLT stylesheet to convert the XML to HTML).
See (the source is linked at the bottom of the pages):
In brackets is the entry ID so that you can point to a specific entry with:
Additions, comments, etc are more than welcome.
PhD student on Molecular Representation in Chemometrics
Radboud University Nijmegen