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1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 | 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.
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