The current prototype software classifies molecular descriptions extracted from the ChEBI ontology (http://www.ebi.ac.uk/chebi/) using the XSB logic programming engine (http://xsb.sourceforge.net/). 

ORGANISATION OF THE FOLDER
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-A folder "input" which contains the descriptions of 70 molecular structures in molfile format as extracted from ChEBI.
-A folder "output" which contains the following XSB files:
  > 7 .P files of increasing size that describe the structure of 10*i molecules for 1<=i<=7 using XSB rules
  > 7 .P files with XSB rules that model chemical knowledge and can be used to automatically produce the "experimental-results" file
-A folder "src" that contains the java code that was written to produce the contents of folder "output"
-A folder "bin" that contains the .class files of the .java files in the folder "src"
-A file "experimental-results" with the computed subsumptions and timings

HOW TO REPRODUCE THE EXPERIMENTS
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1.Install the XSB system.
2.Open a terminal in the path /home/XSB/bin.
3.Write in the command prompt "./xsb".
4.To test the file that describes e.g. 20 molecules:
  a.Load the molecules20.P file by typing "molecules20.P."
  b.Load the queries20.P file by typing "queries20.P."
5. The results should appear on the screen.


