Atomic fragment-based descriptor test data

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Rydberg, Patrik (2013): Atomic fragment-based descriptor test data. figshare.
http://dx.doi.org/10.6084/m9.figshare.157265

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Test data set and its corresponding descriptor values for the atomic descriptors described in the paper "Enrichment of True Positives from Structural Alerts Through the Use of Novel Atomic Fragment Based Descriptors" by Anthony Long and Patrik Rydberg.

 

The molecules in test.smi have been used with the java-code published and output printed to a csv file. The atom numbering are consecutive according to the SMILES strings.

 

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Published on 19 Feb 2013 - 08:56 (GMT)

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