Welcome to OpenFEPOPS’s documentation
OpenFEPOPS is an open-source Python implementation of the FEPOPS molecular similarity technique enabling descriptor generation,comparison, and ranking of molecules in virtual screening campaigns. The central idea behind FEPOPS is reducing the complexity of molecules by merging of local atomic environments and atom properties into ‘feature points’. This compressed feature point representation has been used to great effect as noted in literature, helping researchers identify active and potentially therapeutically valuable small molecules. This implementation was recreated following the original paper: https://pubs.acs.org/doi/10.1021/jm049654z
Source code is available on the GitHub repo here: OpenFEPOPS GitHub Repository
An online version of the GitHub README.md can be found broken down into sections below, detailing how to use the package for calculation of descriptors and subsequent molecular similarity calculations.
Further information:
API documentation: