Introduction

eMolFrag is a new open source software to decompose organic compounds into non-redundant sets of fragments retaining the connectivity information1.

The code has been developed in Python. In order to perform the fragmentation process, eMolFrag utilizes the BRICS algorithm2 implemented in the RDKit Python module. Although the resulting fragments can be paired with a variety of virtual molecular synthesis tool, eMolFrag is specifically optimized to work with the software eSynth3.

The following sections give an overview of eMolFrag.

References

© Michal Brylinski
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