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src/NewAtomDescriptors
README.txt
license.txt

README.txt

The code is written to be compiled together with CDK version 1.4.x
CDK can be downloaded at http://sourceforge.net/projects/cdk/

usage on commandline:
java -jar filename

filename should be sdf or smiles file

the default code does not generate any output (simple text output is commented out in the code)
change it to output whatever results you'd like

support: patrik.rydberg@gmail.com

The details on the algorithm have been published in
Enrichment of True Positives from Structural Alerts Through the Use of Novel Atomic Fragment Based Descriptors
Anthony Long, Patrik Rydberg
Molecular Informatics, DOI:10.1002/minf.201200092
http://onlinelibrary.wiley.com/doi/10.1002/minf.201200092/abstract