This directory contains files and software for the tutorial on outliers.

Directories:
- 5-HT2B: it is the InstantJChem database concerning the 5-HT2B receptor. To use it you must install InstantJChem (https://www.chemaxon.com/download/instant-jchem/). You can request a demo licence to the editor, ChemAxon.
- PubMed: The articles on which the IUPHAR database about 5-HT2B is build (the 27/06/2016).
- Soft: Software needed for the tutorial (Weka, ExtCrossValidate, xFragmentor, xModelAnalyzerR) for different systems (Widows, Mac, Linux)
- Iter0 and Iter1: The state of the modeling exercices before identification of an outlier (Iter0) and after (Iter1)

Files:
 - *.hdr files are the list of fragments enumerated to compute the ISIDA Substructural Molecular Fragment (SMF) descriptors
 - *.svm, *.arff files are descriptor/value files that can be used with machine learning packages such as Weka
 - *.sdf are the chemical structure files in MDL SDF format
 - *.xml are configuration files for ISIDA/xFragmentor
 - *.exp are configuration files for Weka/Experimenter
 - Tutorial_Outliers_Final.pdf contains the detailed instructions of the tutorial.