Scaffold Hunter Files

PKinaseExample.zip
========================
Pyruvate Kinase Sample Dataset
Subset of active compounds from PubChem BioAssays AID 361
http://pubchem.ncbi.nlm.nih.gov/assay/assay.cgi?aid=361


Getting Started
========================
 1.  Extract sample data set from archive
 2.  Launch Scaffold Hunter using the provided start script
 3.  Set up a database connection (HSQLDB comes with Scaffold Hunter 
     and is sufficient for testing; MySQL provides better performance,
     but must be installed and set up first, see Scaffold Hunter manual
     for further information)
 4.  Create a user account and log in
 5.  Manage data sets: Create a new data set and import the sample 
     data set file using the SDF import plugin
 6.  Property Mapping: Select some properties for import or use the 
     "Map all Unmapped Properties" button to import all properties
 7.  Create a new scaffold tree for the data set
(8.) Calculate additional properties, e.g. DaylightBitFingerprint (this
     is optional, but required to use clustering based on structural 
     similarity)
 9.  Create a new session using the imported data set, apply filter if
     desired
10.  The Scaffold Hunter main window will show up, please refer to the
     manual for detailed information on the individual views