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readme.txt 2013-04-19 1.3 kB 0
PKinaseExample.zip 2013-04-18 521.8 kB 0
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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
Source: readme.txt, updated 2013-04-19

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