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* Issue #1071: add yapf configuration file * yapf formatting of Code directory * yapf formatting of Contrib directory * yapf formatting of Data directory * yapf formatting of Docs directory * yapf formatting of External directory * yapf formatting of Projects directory * yapf formatting of Regress directory * yapf formatting of Scripts directory * yapf formatting of Web directory * yapf formatting of rdkit directory
Contributed by Nicholas Firth. For more information on the Plane of Best Fit please see http://pubs.acs.org/doi/abs/10.1021/ci300293f If this code has been useful to you, please include the reference in any work which has made use of it: Plane of Best Fit: A Novel Method to Characterize the Three-Dimensionality of Molecules, Nicholas C. Firth, Nathan Brown, and Julian Blagg, Journal of Chemical Information and Modeling 2012 52 (10), 2516-252 - PBFRDKit.cpp includes an implementation of the PBF method. - demo.cpp includes an example of using the method and also tests, using data from the testData directory, that results are correct. - testData/egfr.sdf is sample data taken from DUD - testData/egfr.out is reference output data Usage requires a local installation of Eigen (http://eigen.tuxfamily.org/), which is used internally to solve the eigenvalue problem.