/usr/include/rdkit/DataStructs/FPBReader.h is in librdkit-dev 201603.5-2.
This file is owned by root:root, with mode 0o644.
The actual contents of the file can be viewed below.
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 | //
// Copyright (c) 2016 Greg Landrum
//
// @@ All Rights Reserved @@
// This file is part of the RDKit.
// The contents are covered by the terms of the BSD license
// which is included in the file license.txt, found at the root
// of the RDKit source tree.
//
#ifndef RD_FPBREADER_H_DEC2015
#define RD_FPBREADER_H_DEC2015
/*! \file FPBReader.h
\brief contains a simple class for reading and searching FPB files
\b Note that this functionality is experimental and the API may change
in future releases.
*/
#include <iostream>
#include <fstream>
#include <sstream>
#include <string>
#include <RDGeneral/BadFileException.h>
#include <DataStructs/ExplicitBitVect.h>
#include <boost/cstdint.hpp>
#include <boost/shared_ptr.hpp>
#include <boost/shared_array.hpp>
namespace RDKit {
namespace detail {
struct FPBReader_impl;
}
//! class for reading and searching FPB files
/*!
basic usage:
\code
FPBReader reader("foo.fpb");
reader.init();
boost::shared_ptr<ExplicitBitVect> ebv = reader.getFP(95);
std::vector<std::pair<double, unsigned int> > nbrs =
reader.getTanimotoNeighbors(*ebv.get(), 0.70);
\endcode
\b Note: this functionality is experimental and the API may change
in future releases.
<b>Note on thread safety</b>
Operations that involve reading from the FPB file are not thread safe.
This means that the \c init() method is not thread safe and none of the
search operations are thread safe when an \c FPBReader is initialized in
\c lazyRead mode.
*/
class FPBReader {
public:
FPBReader()
: dp_istrm(NULL),
dp_impl(NULL),
df_owner(false),
df_init(false),
df_lazyRead(false){};
//! ctor for reading from a named file
/*!
\param fname the name of the file to reads
\param lazyRead if set to \c false all fingerprints from the file will be read
into memory when \c init() is called.
*/
FPBReader(const char *fname, bool lazyRead = false) {
_initFromFilename(fname, lazyRead);
};
//! \overload
FPBReader(const std::string &fname, bool lazyRead = false) {
_initFromFilename(fname.c_str(), lazyRead);
};
//! ctor for reading from an open istream
/*!
\param inStream the stream to read from
\param takeOwnership if set, we will take over ownership of the stream pointer
\param lazyRead if set to \c false all fingerprints from the file will be read
into memory when \c init() is called.
Some additional notes:
- if \c lazyRead is set, \c inStream must support the \c seekg() and \c
tellg() operations.
*/
FPBReader(std::istream *inStream, bool takeOwnership = true,
bool lazyRead = false)
: dp_istrm(inStream),
df_owner(takeOwnership),
df_init(false),
df_lazyRead(lazyRead){};
~FPBReader() {
destroy();
if (df_owner) delete dp_istrm;
dp_istrm = NULL;
df_init = false;
};
//! Read the data from the file and initialize internal data structures
/*!
This must be called before most of the other methods of this clases.
Some notes:
\li if \c lazyRead is not set, all fingerprints will be read into memory. This
can require substantial amounts of memory for large files.
\li For large files, this can take a long time.
\li If \c lazyRead and \c takeOwnership are both \c false it is safe to close
and delete inStream after calling \c init()
*/
void init();
//! returns the requested fingerprint as an \c ExplicitBitVect
boost::shared_ptr<ExplicitBitVect> getFP(unsigned int idx) const;
//! returns the requested fingerprint as an array of bytes
boost::shared_array<boost::uint8_t> getBytes(unsigned int idx) const;
//! returns the id of the requested fingerprint
std::string getId(unsigned int idx) const;
//! returns the fingerprint and id of the requested fingerprint
std::pair<boost::shared_ptr<ExplicitBitVect>, std::string> operator[](
unsigned int idx) const {
return std::make_pair(getFP(idx), getId(idx));
};
//! returns beginning and end indices of fingerprints having on-bit counts
//! within the range (including end points)
std::pair<unsigned int, unsigned int> getFPIdsInCountRange(
unsigned int minCount, unsigned int maxCount);
//! returns the number of fingerprints
unsigned int length() const;
//! returns the number of bits in our fingerprints
unsigned int nBits() const;
//! returns the tanimoto similarity between the specified fingerprint and the
//! provided fingerprint
double getTanimoto(unsigned int idx, const boost::uint8_t *bv) const;
//! \overload
double getTanimoto(unsigned int idx,
boost::shared_array<boost::uint8_t> bv) const {
return getTanimoto(idx, bv.get());
};
//! \overload
double getTanimoto(unsigned int idx, const ExplicitBitVect &ebv) const;
//! returns tanimoto neighbors that are within a similarity threshold
/*!
The result vector of (similarity,index) pairs is sorted in order
of decreasing similarity
\param bv the query fingerprint
\param threshold the minimum similarity to return
\param usePopcountScreen if this is true (the default) the popcount of the
neighbors will be used to reduce the number of calculations that need
to be done
*/
std::vector<std::pair<double, unsigned int> > getTanimotoNeighbors(
const boost::uint8_t *bv, double threshold = 0.7,
bool usePopcountScreen = true) const;
//! \overload
std::vector<std::pair<double, unsigned int> > getTanimotoNeighbors(
boost::shared_array<boost::uint8_t> bv, double threshold = 0.7,
bool usePopcountScreen = true) const {
return getTanimotoNeighbors(bv.get(), threshold, usePopcountScreen);
};
//! \overload
std::vector<std::pair<double, unsigned int> > getTanimotoNeighbors(
const ExplicitBitVect &ebv, double threshold = 0.7,
bool usePopcountScreen = true) const;
//! returns the Tversky similarity between the specified fingerprint and the
//! provided fingerprint
/*!
\param idx the fingerprint to compare to
\param bv the query fingerprint
\param ca the Tversky a coefficient
\param cb the Tversky a coefficient
*/
double getTversky(unsigned int idx, const boost::uint8_t *bv, double ca,
double cb) const;
//! \overload
double getTversky(unsigned int idx, boost::shared_array<boost::uint8_t> bv,
double ca, double cb) const {
return getTversky(idx, bv.get(), ca, cb);
};
//! \overload
double getTversky(unsigned int idx, const ExplicitBitVect &ebv, double ca,
double cb) const;
//! returns Tversky neighbors that are within a similarity threshold
/*!
The result vector of (similarity,index) pairs is sorted in order
of decreasing similarity
\param bv the query fingerprint
\param ca the Tversky a coefficient
\param cb the Tversky a coefficient
\param threshold the minimum similarity to return
\param usePopcountScreen if this is true (the default) the popcount of the
neighbors will be used to reduce the number of calculations that need
to be done
*/
std::vector<std::pair<double, unsigned int> > getTverskyNeighbors(
const boost::uint8_t *bv, double ca, double cb, double threshold = 0.7,
bool usePopcountScreen = true) const;
//! \overload
std::vector<std::pair<double, unsigned int> > getTverskyNeighbors(
boost::shared_array<boost::uint8_t> bv, double ca, double cb,
double threshold = 0.7, bool usePopcountScreen = true) const {
return getTverskyNeighbors(bv.get(), ca, cb, threshold, usePopcountScreen);
};
//! \overload
std::vector<std::pair<double, unsigned int> > getTverskyNeighbors(
const ExplicitBitVect &ebv, double ca, double cb, double threshold = 0.7,
bool usePopcountScreen = true) const;
//! returns indices of all fingerprints that completely contain this one
/*! (i.e. where all the bits set in the query are also set in the db
molecule)
*/
std::vector<unsigned int> getContainingNeighbors(
const boost::uint8_t *bv) const;
//! \overload
std::vector<unsigned int> getContainingNeighbors(
boost::shared_array<boost::uint8_t> bv) const {
return getContainingNeighbors(bv.get());
};
//! \overload
std::vector<unsigned int> getContainingNeighbors(
const ExplicitBitVect &ebv) const;
private:
std::istream *dp_istrm;
detail::FPBReader_impl *dp_impl; // implementation details
bool df_owner;
bool df_init;
bool df_lazyRead;
// disable automatic copy constructors and assignment operators
// for this class and its subclasses. They will likely be
// carrying around stream pointers and copying those is a recipe
// for disaster.
FPBReader(const FPBReader &);
FPBReader &operator=(const FPBReader &);
void destroy();
void _initFromFilename(const char *fname, bool lazyRead) {
std::istream *tmpStream = static_cast<std::istream *>(
new std::ifstream(fname, std::ios_base::binary));
if (!tmpStream || (!(*tmpStream)) || (tmpStream->bad())) {
std::ostringstream errout;
errout << "Bad input file " << fname;
throw BadFileException(errout.str());
}
dp_istrm = tmpStream;
df_owner = true;
df_init = false;
df_lazyRead = lazyRead;
}
};
}
#endif
|