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PyQCPROT
Author(s) of Original Implementation:
Douglas L. Theobald
Department of Biochemistry
MS 009
Brandeis University
415 South St
Waltham, MA 02453
USA
Pu Liu
Johnson & Johnson Pharmaceutical Research and Development, L.L.C.
665 Stockton Drive
Exton, PA 19341
USA
For the original code written in C see:
http://theobald.brandeis.edu/qcp/
Author of Python Port:
Joshua L. Adelman
Department of Biological Sciences
University of Pittsburgh
Pittsburgh, PA 15260
If you use this QCP rotation calculation method in a publication, please
reference:
Douglas L. Theobald (2005)
"Rapid calculation of RMSD using a quaternion-based characteristic
polynomial."
Acta Crystallographica A 61(4):478-480.
Pu Liu, Dmitris K. Agrafiotis, and Douglas L. Theobald (2010)
"Fast determination of the optimal rotational matrix for macromolecular
superpositions."
J. Comput. Chem. 31, 1561-1563.
Copyright (c) 2009-2010, Pu Liu and Douglas L. Theobald
Copyright (c) 2011 Joshua L. Adelman
All rights reserved.
Redistribution and use in source and binary forms, with or without modification, are permitted
provided that the following conditions are met:
* Redistributions of source code must retain the above copyright notice, this list of
conditions and the following disclaimer.
* Redistributions in binary form must reproduce the above copyright notice, this list
of conditions and the following disclaimer in the documentation and/or other materials
provided with the distribution.
* Neither the name of the <ORGANIZATION> nor the names of its contributors may be used to
endorse or promote products derived from this software without specific prior written
permission.
THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS
"AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT
LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A
PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT
HOLDER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL,
SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT
LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE,
DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY
THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
(INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE
OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
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