rdkit

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Ric 91008ff11d Address compile warnings & trivial improvements (#2097 )

* Address compile warnings & trivial improvements

* revert unwanted initializers; use RDUNUSED_PARAM for unused params

* revert fix in testRDFcustom; marked with 'TO DO' comment

2018-10-12 06:39:32 -04:00

testData

add an RDKit implementation of the Plane of Best Fit algorithm

2012-11-17 03:57:07 +00:00

demo.cpp

add an RDKit implementation of the Plane of Best Fit algorithm

2012-11-17 03:57:07 +00:00

Makefile

add an RDKit implementation of the Plane of Best Fit algorithm

2012-11-17 03:57:07 +00:00

pbf.py

Issue1071/yapf (#1078 )

2016-09-23 04:58:46 +02:00

PBFRDKit.cpp

Address compile warnings & trivial improvements (#2097 )

2018-10-12 06:39:32 -04:00

PBFRDKit.h

add an RDKit implementation of the Plane of Best Fit algorithm

2012-11-17 03:57:07 +00:00

README

add an RDKit implementation of the Plane of Best Fit algorithm

2012-11-17 03:57:07 +00:00

README

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.