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d8722b1c64
* First entry of the SubstructLibrary module * Switch to shared_ptrs for memory safety * run clang-format and add a test * only build when threadsafe_sss is enabled, only test when test_multithreaded is enabled * Adds PRECONDITION * Adds exceptions for out of range errors * Changes getQueryBits to makeQueryBits for clarity * Adds API point to add Binary and Smiles directly * Replaces 0 with NULL for clarity. * Removes debugging code. * Makes endIdx non-inclusive * Adds substruct searching options * Adds preconditions * Small documentation cleanup and removes a line of code. * Add DataStructs library dependency * Actually uses passed in parameters * Adds TrustedSmiles/Binary inputs * Adds more api testing options/trusted smiles and binary inputs * Finalizes API adds docs and doctests * Minor copyright fixes and such
40 lines
1.8 KiB
C++
40 lines
1.8 KiB
C++
// Copyright (c) 2017, Novartis Institutes for BioMedical Research Inc.
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// All rights reserved.
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//
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// Redistribution and use in source and binary forms, with or without
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// modification, are permitted provided that the following conditions are
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// met:
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//
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// * Redistributions of source code must retain the above copyright
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// notice, this list of conditions and the following disclaimer.
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// * Redistributions in binary form must reproduce the above
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// copyright notice, this list of conditions and the following
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// disclaimer in the documentation and/or other materials provided
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// with the distribution.
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// * Neither the name of Novartis Institutes for BioMedical Research Inc.
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// nor the names of its contributors may be used to endorse or promote
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// products derived from this software without specific prior written
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// permission.
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//
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// THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS
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// "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT
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// LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR
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// A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT
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// OWNER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL,
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// SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT
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// LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE,
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// DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY
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// THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
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// (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE
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// OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
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//
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#include "rdSubstructLibrary.h"
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#include <RDBoost/python.h>
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namespace python = boost::python;
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void wrap_substructlibrary();
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BOOST_PYTHON_MODULE(rdSubstructLibrary) { wrap_substructlibrary(); }
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