eMolFrag Standalone Package

Assuming that organic compounds are composed of sets of core fragments (bricks) connected by flexible linkers, a molecule can be decomposed into its building blocks tracking their atomic connectivity. Here, we developed eMolFrag, an automated method to extract molecular fragments from compound libraries. Chemical building blocks provided by eMolFrag can subsequently be used to construct virtual screening libraries for targeted drug discovery.
csb20
If you find eMolFrag useful, please cite the following paper:

eMolFrag is also available as a webserver. See the manual for instructions on how to use the webserver as well the details on the output file format.

eMolFrag is free of charge under the terms of GNU General Public License for non-commercial use. It is distributed without any warranty, but with best wishes.

eMolFrag is also available from GitHub.



Source codes

Version (hover) Download Size MD5  

 
2017_01_18_01 latest eMolFrag_2017_01_18_01.tar.gz 62K 472c448e71745a5b2e42d0baeab6f25b  
2017_01_13_01 eMolFrag_2017_01_13_01.tar.gz 23K 5df93f3189c4b5ed81cd2b96f64b0168  
2016_12_30_01 eMolFrag_2016_12_30_01.tar.gz 30K 08033d91d82ebf314057c8d46afaff73  
2016_09_09_01 eMolFrag_2016_09_09_01.tar.gz 45K ff44516f05d72d1df416b63f0dcdc64f  

 

Testing dataset

Version (hover) Download Size MD5  

 
2016/01/05 latest test-set100.tar.gz 123K d28b9ae5b05e60c7bcf6cae184a45036  

 

© Michal Brylinski
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