GitHub - ncbi/pubchem-align3d: This is a generic C++ library that can be used to rapidly align two small molecules in 3D space, with shape - and optionally color - Tanimoto scoring. Included is a sample RDKit application whereby any two SDF-format chemicals are read in and aligned.

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This is a generic C++ library that can be used to rapidly align two small molecules in 3D space, with shape - and optionally color - Tanimoto scoring. Included is a sample RDKit application whereby any two SDF-format chemicals are read in and aligned.

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Name		Name	Last commit message	Last commit date
Latest commit History 7 Commits
LICENSE		LICENSE
Makefile.align3d.lib		Makefile.align3d.lib
Makefile.in		Makefile.in
Makefile.rdkit_align3d_test.app		Makefile.rdkit_align3d_test.app
rdkit_align3d_test.cpp		rdkit_align3d_test.cpp
shape_constants.hpp		shape_constants.hpp
shape_debug.hpp		shape_debug.hpp
shape_exp_lookup.hpp		shape_exp_lookup.hpp
shape_exp_lookup_trunc.hpp		shape_exp_lookup_trunc.hpp
shape_functions.hpp		shape_functions.hpp
shape_functions1.cpp		shape_functions1.cpp
shape_functions2.cpp		shape_functions2.cpp
shape_math_functions.hpp		shape_math_functions.hpp
shape_neighbor.cpp		shape_neighbor.cpp
types.hpp		types.hpp

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                           PUBLIC DOMAIN NOTICE
              National Center for Biotechnology Information

 This software/database is a "United States Government Work" under the
 terms of the United States Copyright Act.  It was written as part of
 the author's official duties as a United States Government employee and
 thus cannot be copyrighted.  This software/database is freely available
 to the public for use. The National Library of Medicine and the U.S.
 Government have not placed any restriction on its use or reproduction.

 Although all reasonable efforts have been taken to ensure the accuracy
 and reliability of the software and data, the NLM and the U.S.
 Government do not and cannot warrant the performance or results that
 may be obtained by using this software or data. The NLM and the U.S.
 Government disclaim all warranties, express or implied, including
 warranties of performance, merchantability or fitness for any particular
 purpose.

 Please cite the author in any work or product based on this material.