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- enable building DLLs on Windows (#1861)

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* - enable building DLLs on Windows

* - export.h and test.h are now auto-generated by CMake
This commit is contained in:
Paolo Tosco
2018-05-16 07:42:41 +01:00
committed by Greg Landrum
parent c8ad225657
commit c08ea49bda
507 changed files with 4308 additions and 6863 deletions
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75
Code/DataStructs/BitOps.h
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@@ -7,6 +7,7 @@
// which is included in the file license.txt, found at the root
// of the RDKit source tree.
//
#include <RDBoost/export.h>
#ifndef __RD_BITOPS_H__
#define __RD_BITOPS_H__
/*! \file BitOps.h
@@ -66,53 +67,53 @@ double SimilarityWrapper(const T& bv1, const T& bv2, double a, double b,
return res;
}
bool AllProbeBitsMatch(const char* probe, const char* ref);
bool AllProbeBitsMatch(const std::string& probe, const std::string& ref);
bool AllProbeBitsMatch(const ExplicitBitVect& probe,
RDKIT_DATASTRUCTS_EXPORT bool AllProbeBitsMatch(const char* probe, const char* ref);
RDKIT_DATASTRUCTS_EXPORT bool AllProbeBitsMatch(const std::string& probe, const std::string& ref);
RDKIT_DATASTRUCTS_EXPORT bool AllProbeBitsMatch(const ExplicitBitVect& probe,
const ExplicitBitVect& ref);
template <typename T1>
bool AllProbeBitsMatch(const T1& probe, const std::string& pkl);
RDKIT_DATASTRUCTS_EXPORT bool AllProbeBitsMatch(const T1& probe, const std::string& pkl);
template <typename T1>
bool AllProbeBitsMatch(const T1& probe, const T1& ref);
RDKIT_DATASTRUCTS_EXPORT bool AllProbeBitsMatch(const T1& probe, const T1& ref);
//! returns the number of on bits in common between two bit vectors
/*!
\return (bv1&bv2)_o
*/
template <typename T1, typename T2>
int NumOnBitsInCommon(const T1& bv1, const T2& bv2);
RDKIT_DATASTRUCTS_EXPORT int NumOnBitsInCommon(const T1& bv1, const T2& bv2);
int NumOnBitsInCommon(const ExplicitBitVect& bv1, const ExplicitBitVect& bv2);
RDKIT_DATASTRUCTS_EXPORT int NumOnBitsInCommon(const ExplicitBitVect& bv1, const ExplicitBitVect& bv2);
//! returns the Tanimoto similarity between two bit vects
/*!
\return <tt>(bv1&bv2)_o / [bv1_o + bv2_o - (bv1&bv2)_o]</tt>
*/
template <typename T1, typename T2>
double TanimotoSimilarity(const T1& bv1, const T2& bv2);
RDKIT_DATASTRUCTS_EXPORT double TanimotoSimilarity(const T1& bv1, const T2& bv2);
//! returns the Cosine similarity between two bit vects
/*!
\return <tt>(bv1&bv2)_o / sqrt(bv1_o + bv2_o)</tt>
*/
template <typename T1, typename T2>
double CosineSimilarity(const T1& bv1, const T2& bv2);
RDKIT_DATASTRUCTS_EXPORT double CosineSimilarity(const T1& bv1, const T2& bv2);
//! returns the Kulczynski similarity between two bit vects
/*!
\return <tt>(bv1&bv2)_o * [bv1_o + bv2_o] / [2 * bv1_o * bv2_o]</tt>
*/
template <typename T1, typename T2>
double KulczynskiSimilarity(const T1& bv1, const T2& bv2);
RDKIT_DATASTRUCTS_EXPORT double KulczynskiSimilarity(const T1& bv1, const T2& bv2);
//! returns the Dice similarity between two bit vects
/*!
\return <tt>2*(bv1&bv2)_o / [bv1_o + bv2_o]</tt>
*/
template <typename T1, typename T2>
double DiceSimilarity(const T1& bv1, const T2& bv2);
RDKIT_DATASTRUCTS_EXPORT double DiceSimilarity(const T1& bv1, const T2& bv2);
//! returns the Tversky similarity between two bit vects
/*!
@@ -125,14 +126,14 @@ double DiceSimilarity(const T1& bv1, const T2& bv2);
*/
template <typename T1, typename T2>
double TverskySimilarity(const T1& bv1, const T2& bv2, double a, double b);
RDKIT_DATASTRUCTS_EXPORT double TverskySimilarity(const T1& bv1, const T2& bv2, double a, double b);
//! returns the Sokal similarity between two bit vects
/*!
\return <tt>(bv1&bv2)_o / [2*bv1_o + 2*bv2_o - 3*(bv1&bv2)_o]</tt>
*/
template <typename T1, typename T2>
double SokalSimilarity(const T1& bv1, const T2& bv2);
RDKIT_DATASTRUCTS_EXPORT double SokalSimilarity(const T1& bv1, const T2& bv2);
//! returns the McConnaughey similarity between two bit vects
/*!
@@ -140,21 +141,21 @@ double SokalSimilarity(const T1& bv1, const T2& bv2);
bv2_o)</tt>
*/
template <typename T1, typename T2>
double McConnaugheySimilarity(const T1& bv1, const T2& bv2);
RDKIT_DATASTRUCTS_EXPORT double McConnaugheySimilarity(const T1& bv1, const T2& bv2);
//! returns the Asymmetric similarity between two bit vects
/*!
\return <tt>(bv1&bv2)_o / min(bv1_o,bv2_o)</tt>
*/
template <typename T1, typename T2>
double AsymmetricSimilarity(const T1& bv1, const T2& bv2);
RDKIT_DATASTRUCTS_EXPORT double AsymmetricSimilarity(const T1& bv1, const T2& bv2);
//! returns the Braun-Blanquet similarity between two bit vects
/*!
\return <tt>(bv1&bv2)_o / max(bv1_o,bv2_o)</tt>
*/
template <typename T1, typename T2>
double BraunBlanquetSimilarity(const T1& bv1, const T2& bv2);
RDKIT_DATASTRUCTS_EXPORT double BraunBlanquetSimilarity(const T1& bv1, const T2& bv2);
//! returns the Russel similarity between two bit vects
/*!
@@ -165,7 +166,7 @@ double BraunBlanquetSimilarity(const T1& bv1, const T2& bv2);
*/
template <typename T1, typename T2>
double RusselSimilarity(const T1& bv1, const T2& bv2);
RDKIT_DATASTRUCTS_EXPORT double RusselSimilarity(const T1& bv1, const T2& bv2);
//! returns the Rogot-Goldberg similarity between two bit vects
/*!
@@ -173,23 +174,23 @@ double RusselSimilarity(const T1& bv1, const T2& bv2);
+ (bv1_n - bv1_o - bv2_o + (bv1&bv2)_o) / (2*bv1_n - bv1_o - bv2_o) </tt>
*/
template <typename T1, typename T2>
double RogotGoldbergSimilarity(const T1& bv1, const T2& bv2);
RDKIT_DATASTRUCTS_EXPORT double RogotGoldbergSimilarity(const T1& bv1, const T2& bv2);
//! returns the on bit similarity between two bit vects
/*!
\return <tt>(bv1&bv2)_o / (bv1|bv2)_o </tt>
*/
template <typename T1, typename T2>
double OnBitSimilarity(const T1& bv1, const T2& bv2);
RDKIT_DATASTRUCTS_EXPORT double OnBitSimilarity(const T1& bv1, const T2& bv2);
//! returns the number of common bits (on and off) between two bit vects
/*!
\return <tt>bv1_n - (bv1^bv2)_o</tt>
*/
template <typename T1, typename T2>
int NumBitsInCommon(const T1& bv1, const T2& bv2);
RDKIT_DATASTRUCTS_EXPORT int NumBitsInCommon(const T1& bv1, const T2& bv2);
int NumBitsInCommon(const ExplicitBitVect& bv1, const ExplicitBitVect& bv2);
RDKIT_DATASTRUCTS_EXPORT int NumBitsInCommon(const ExplicitBitVect& bv1, const ExplicitBitVect& bv2);
//! returns the common-bit similarity (on and off) between two bit vects
//! This is also called Manhattan similarity.
@@ -197,17 +198,17 @@ int NumBitsInCommon(const ExplicitBitVect& bv1, const ExplicitBitVect& bv2);
\return <tt>[bv1_n - (bv1^bv2)_o] / bv1_n</tt>
*/
template <typename T1, typename T2>
double AllBitSimilarity(const T1& bv1, const T2& bv2);
RDKIT_DATASTRUCTS_EXPORT double AllBitSimilarity(const T1& bv1, const T2& bv2);
//! returns an IntVect with indices of all on bits in common between two bit
// vects
template <typename T1, typename T2>
IntVect OnBitsInCommon(const T1& bv1, const T2& bv2);
RDKIT_DATASTRUCTS_EXPORT IntVect OnBitsInCommon(const T1& bv1, const T2& bv2);
//! returns an IntVect with indices of all off bits in common between two bit
// vects
template <typename T1, typename T2>
IntVect OffBitsInCommon(const T1& bv1, const T2& bv2);
RDKIT_DATASTRUCTS_EXPORT IntVect OffBitsInCommon(const T1& bv1, const T2& bv2);
//! returns the on-bit projected similarities between two bit vects
/*!
@@ -216,7 +217,7 @@ IntVect OffBitsInCommon(const T1& bv1, const T2& bv2);
- <tt>(bv1&bv2)_o / bv2_o</tt>
*/
template <typename T1, typename T2>
DoubleVect OnBitProjSimilarity(const T1& bv1, const T2& bv2);
RDKIT_DATASTRUCTS_EXPORT DoubleVect OnBitProjSimilarity(const T1& bv1, const T2& bv2);
//! returns the on-bit projected similarities between two bit vects
/*!
@@ -228,7 +229,7 @@ DoubleVect OnBitProjSimilarity(const T1& bv1, const T2& bv2);
*/
template <typename T1, typename T2>
DoubleVect OffBitProjSimilarity(const T1& bv1, const T2& bv2);
RDKIT_DATASTRUCTS_EXPORT DoubleVect OffBitProjSimilarity(const T1& bv1, const T2& bv2);
//! folds a bit vector \c factor times and returns the result
/*!
@@ -241,7 +242,7 @@ DoubleVect OffBitProjSimilarity(const T1& bv1, const T2& bv2);
<b>Note:</b> The caller is responsible for <tt>delete</tt>ing the result.
*/
template <typename T1>
T1* FoldFingerprint(const T1& bv1, unsigned int factor = 2);
RDKIT_DATASTRUCTS_EXPORT T1* FoldFingerprint(const T1& bv1, unsigned int factor = 2);
//! returns a text representation of a bit vector (a string of 0s and 1s)
/*!
@@ -251,7 +252,7 @@ T1* FoldFingerprint(const T1& bv1, unsigned int factor = 2);
*/
template <typename T1>
std::string BitVectToText(const T1& bv1);
RDKIT_DATASTRUCTS_EXPORT std::string BitVectToText(const T1& bv1);
//! returns a hex representation of a bit vector compatible with Andrew Dalke's
// FPS format
@@ -262,7 +263,7 @@ std::string BitVectToText(const T1& bv1);
*/
template <typename T1>
std::string BitVectToFPSText(const T1& bv1);
RDKIT_DATASTRUCTS_EXPORT std::string BitVectToFPSText(const T1& bv1);
//! returns a binary string representation of a bit vector (an array of bytes)
/*!
@@ -272,7 +273,7 @@ std::string BitVectToFPSText(const T1& bv1);
*/
template <typename T1>
std::string BitVectToBinaryText(const T1& bv1);
RDKIT_DATASTRUCTS_EXPORT std::string BitVectToBinaryText(const T1& bv1);
//! updates a bit vector from Andrew Dalke's FPS format
/*!
@@ -282,7 +283,7 @@ std::string BitVectToBinaryText(const T1& bv1);
*/
template <typename T1>
void UpdateBitVectFromFPSText(T1& bv1, const std::string& fps);
RDKIT_DATASTRUCTS_EXPORT void UpdateBitVectFromFPSText(T1& bv1, const std::string& fps);
//! updates a bit vector from a binary string representation of a bit vector (an
// array of bytes)
@@ -293,18 +294,18 @@ void UpdateBitVectFromFPSText(T1& bv1, const std::string& fps);
*/
template <typename T1>
void UpdateBitVectFromBinaryText(T1& bv1, const std::string& fps);
RDKIT_DATASTRUCTS_EXPORT void UpdateBitVectFromBinaryText(T1& bv1, const std::string& fps);
// FIX: docs and tests please
unsigned int CalcBitmapPopcount(const unsigned char* bv1, unsigned int nBytes);
RDKIT_DATASTRUCTS_EXPORT unsigned int CalcBitmapPopcount(const unsigned char* bv1, unsigned int nBytes);
double CalcBitmapTanimoto(const unsigned char* bv1, const unsigned char* bv2,
RDKIT_DATASTRUCTS_EXPORT double CalcBitmapTanimoto(const unsigned char* bv1, const unsigned char* bv2,
unsigned int nBytes);
double CalcBitmapDice(const unsigned char* bv1, const unsigned char* bv2,
RDKIT_DATASTRUCTS_EXPORT double CalcBitmapDice(const unsigned char* bv1, const unsigned char* bv2,
unsigned int nBytes);
double CalcBitmapTversky(const unsigned char* bv1, const unsigned char* bv2,
RDKIT_DATASTRUCTS_EXPORT double CalcBitmapTversky(const unsigned char* bv1, const unsigned char* bv2,
unsigned int nBytes, double ca, double cb);
bool CalcBitmapAllProbeBitsMatch(const unsigned char* probe,
RDKIT_DATASTRUCTS_EXPORT bool CalcBitmapAllProbeBitsMatch(const unsigned char* probe,
const unsigned char* ref, unsigned int nBytes);
#endif