QSAR Dictionaries

The QSAR Dictionaries

One goal of this project is to define dictionaries that allows different QSAR programs parts to interoperate. At this moment two dictionaries are available.

The distionaries can be stored in the XML using elements that occur in the Chemical Markup Language 2.0. An example of such XML:

Example 1. Example dictionary in CML format

<dictionary xmlns="http://www.xml-cml.org/schema/cml2/core"
  id="compendium" title="IUPAC Compendium of Chemical Terminology">

    Entry from "IUPAC Compendium of Chemical Terminology"
    Copyright for the descriptions of these entries is given
    on the IUPAC website.

  <entry id="association" term="Association">
        <metadata name="dc:creator" content="IUPAC"/>
        <metadata name="dc:identifier" content="COMPENDIUM:A00472"/>
        <metadata name="dc:contributor" content="Egon Willighagen"/>
        <metadata name="dc:date" content="2003-03-13"/>
      The assembling of separate molecular entities into any aggregate.


This XML language is very powerfull and can contain other XML languages like MathML and CML. See the dictionary element webpage for more information.

The XML source of the descriptor dictionary can be found in CVS.

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