mirror of
https://github.com/rdkit/rdkit.git
synced 2026-06-07 22:44:25 +08:00
b0bba544d5
* refactored Bfp indexing and similarity search
* update CMakeLists.txt
* catch (and fix) inconsistent options around building static libs
* differentiate the data structures in inner and leaf pages
* code cleanup and some additional comments
* version bump
* fix renaming of cache function
* minor cleanup
* add -DUSE_BUILTIN_POPCOUNT to ${POPCOUNTFLAGS}
67 lines
2.5 KiB
C
67 lines
2.5 KiB
C
// $Id$
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//
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// Copyright (c) 2010-2015, 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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#ifndef RDKIT_GUC_H_
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#define RDKIT_GUC_H_
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#ifdef __cplusplus
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extern "C" {
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#endif
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double getTanimotoLimit(void);
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double getDiceLimit(void);
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bool getDoChiralSSS(void);
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int getSubstructFpSize(void);
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int getMorganFpSize(void);
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int getFeatMorganFpSize(void);
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int getLayeredFpSize(void);
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int getRDKitFpSize(void);
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int getHashedTorsionFpSize(void);
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int getHashedAtomPairFpSize(void);
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int getAvalonFpSize(void);
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int getReactionSubstructFpSize(void);
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int getReactionSubstructFpType(void);
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int getReactionDifferenceFpSize(void);
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int getReactionDifferenceFpType(void);
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bool getIgnoreReactionAgents(void);
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double getReactionStructuralFPAgentBitRatio(void);
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bool getMoveUnmappedReactantsToAgents(void);
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double getThresholdUnmappedReactantAtoms(void);
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bool getInitReaction(void);
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int getReactionDifferenceFPWeightNonagents(void);
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int getReactionDifferenceFPWeightAgents(void);
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#ifdef __cplusplus
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}
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#endif
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#endif
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