-
Notifications
You must be signed in to change notification settings - Fork 0
The code from the paper http://onlinelibrary.wiley.com/doi/10.1002/minf.201200092/abstract
License
patrikrydberg/AtomicFragmentBasedDescriptors
Folders and files
| Name | Name | Last commit message | Last commit date | |
|---|---|---|---|---|
Repository files navigation
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: [email protected] 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
About
The code from the paper http://onlinelibrary.wiley.com/doi/10.1002/minf.201200092/abstract
Resources
License
Stars
Watchers
Forks
Releases
No releases published
Packages 0
No packages published