mirror of
https://github.com/rdkit/rdkit.git
synced 2026-06-03 21:44:30 +08:00
21 lines
881 B
Plaintext
21 lines
881 B
Plaintext
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.
|