rdkit

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

Files

Ric 703fe5a225 Remove boost::foreach from public headers (#3820 )

* remove include from headers

* update implementation files

* completely remove BOOST_FOREACH (#7)

* convert those changes to use auto

* get rid of all usage of BOOST_FOREACH

Co-authored-by: Greg Landrum <greg.landrum@gmail.com>

2021-02-17 14:15:48 +01:00

testData

Unset executable flag

2019-10-10 20:18:43 +09:00

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

Remove boost::foreach from public headers (#3820 )

2021-02-17 14:15:48 +01:00

PBFRDKit.h

Modernize deprecated header inclusion (#3137 )

2020-05-04 10:40:57 +02:00

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.