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
|
// Copyright (c) 2019, Novartis Institutes for BioMedical Research Inc.
// All rights reserved.
//
// Redistribution and use in source and binary forms, with or without
// modification, are permitted provided that the following conditions are
// met:
//
// * Redistributions of source code must retain the above copyright
// notice, this list of conditions and the following disclaimer.
// * Redistributions in binary form must reproduce the above
// copyright notice, this list of conditions and the following
// disclaimer in the documentation and/or other materials provided
// with the distribution.
// * Neither the name of Novartis Institutes for BioMedical Research Inc.
// nor the names of its contributors may be used to endorse or promote
// products derived from this software without specific prior written
// permission.
//
// THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS
// "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT
// LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR
// A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT
// OWNER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL,
// SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT
// LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE,
// DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY
// THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
// (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE
// OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
//
// n.b. must be included at the END of SubstructLibrary.h
#ifndef RDK_SUBSTRUCT_LIBRARY_SERIALIZATION
#define RDK_SUBSTRUCT_LIBRARY_SERIALIZATION
#ifdef RDK_USE_BOOST_SERIALIZATION
#include <RDGeneral/BoostStartInclude.h>
#include <boost/archive/text_oarchive.hpp>
#include <boost/archive/text_iarchive.hpp>
#include <boost/serialization/vector.hpp>
#include <boost/serialization/shared_ptr.hpp>
#include <boost/archive/archive_exception.hpp>
#include <RDGeneral/BoostEndInclude.h>
BOOST_SERIALIZATION_ASSUME_ABSTRACT(RDKit::MolHolderBase)
BOOST_SERIALIZATION_ASSUME_ABSTRACT(RDKit::FPHolderBase)
namespace boost {
namespace serialization {
template <class Archive>
void serialize(Archive &, RDKit::MolHolderBase &, const unsigned int) {}
template <class Archive>
void save(Archive &ar, const RDKit::MolHolder &molholder,
const unsigned int version) {
ar &boost::serialization::base_object<RDKit::MolHolderBase>(molholder);
if (version < 2) {
std::int64_t pkl_count = molholder.getMols().size();
ar & pkl_count;
for (auto &mol : molholder.getMols()) {
std::string pkl;
RDKit::MolPickler::pickleMol(*mol.get(), pkl);
ar << pkl;
}
} else {
ar & molholder.getMols();
}
}
template <class Archive>
void load(Archive &ar, RDKit::MolHolder &molholder,
const unsigned int version) {
ar &boost::serialization::base_object<RDKit::MolHolderBase>(molholder);
std::vector<boost::shared_ptr<RDKit::ROMol>> &mols = molholder.getMols();
mols.clear();
if (version < 2) {
std::int64_t pkl_count = -1;
ar & pkl_count;
for (std::int64_t i = 0; i < pkl_count; ++i) {
std::string pkl;
ar >> pkl;
mols.push_back(boost::make_shared<RDKit::ROMol>(pkl));
}
} else {
ar & mols;
}
}
template <class Archive, class MolHolder>
void serialize_strings(Archive &ar, MolHolder &molholder,
const unsigned int version) {
RDUNUSED_PARAM(version);
ar &boost::serialization::base_object<RDKit::MolHolderBase>(molholder);
ar & molholder.getMols();
}
template <class Archive>
void serialize(Archive &ar, RDKit::CachedMolHolder &molholder,
const unsigned int version) {
serialize_strings(ar, molholder, version);
}
template <class Archive>
void serialize(Archive &ar, RDKit::CachedSmilesMolHolder &molholder,
const unsigned int version) {
serialize_strings(ar, molholder, version);
}
template <class Archive>
void serialize(Archive &ar, RDKit::CachedTrustedSmilesMolHolder &molholder,
const unsigned int version) {
serialize_strings(ar, molholder, version);
}
template <class Archive>
void save(Archive &ar, const RDKit::FPHolderBase &fpholder,
const unsigned int version) {
RDUNUSED_PARAM(version);
std::vector<std::string> pickles;
for (auto &fp : fpholder.getFingerprints()) {
pickles.push_back(fp->toString());
}
ar & pickles;
}
template <class Archive>
void load(Archive &ar, RDKit::FPHolderBase &fpholder,
const unsigned int version) {
RDUNUSED_PARAM(version);
std::vector<std::string> pickles;
std::vector<ExplicitBitVect *> &fps = fpholder.getFingerprints();
ar & pickles;
for (size_t i = 0; i < fps.size(); ++i) {
delete fps[i];
}
fps.clear();
for (auto &pkl : pickles) {
fps.push_back(new ExplicitBitVect(pkl));
}
}
template <class Archive>
void serialize(Archive &ar, RDKit::PatternHolder &pattern_holder,
const unsigned int version) {
RDUNUSED_PARAM(version);
ar &boost::serialization::base_object<RDKit::FPHolderBase>(pattern_holder);
if (Archive::is_saving::value &&
pattern_holder.getNumBits() != RDKit::PatternHolder::defaultNumBits()) {
ar & pattern_holder.getNumBits();
} else if (Archive::is_loading::value) {
try {
ar & pattern_holder.getNumBits();
} catch (boost::archive::archive_exception &) {
pattern_holder.getNumBits() = RDKit::PatternHolder::defaultNumBits();
}
}
}
template <class Archive>
void serialize(Archive &ar, RDKit::TautomerPatternHolder &pattern_holder,
const unsigned int version) {
RDUNUSED_PARAM(version);
ar &boost::serialization::base_object<RDKit::FPHolderBase>(pattern_holder);
ar & pattern_holder.getNumBits();
}
template <class Archive>
void serialize(Archive &, RDKit::KeyHolderBase &, const unsigned int) {}
template <class Archive>
void serialize(Archive &ar, RDKit::KeyFromPropHolder &key_holder,
const unsigned int) {
ar &boost::serialization::base_object<RDKit::KeyHolderBase>(key_holder);
ar & key_holder.getPropName();
ar & key_holder.getKeys();
}
template <class Archive>
void registerSubstructLibraryTypes(Archive &ar) {
ar.register_type(static_cast<RDKit::MolHolder *>(nullptr));
ar.register_type(static_cast<RDKit::CachedMolHolder *>(nullptr));
ar.register_type(static_cast<RDKit::CachedSmilesMolHolder *>(nullptr));
ar.register_type(static_cast<RDKit::CachedTrustedSmilesMolHolder *>(nullptr));
ar.register_type(static_cast<RDKit::PatternHolder *>(nullptr));
ar.register_type(static_cast<RDKit::TautomerPatternHolder *>(nullptr));
ar.register_type(static_cast<RDKit::KeyFromPropHolder *>(nullptr));
}
template <class Archive>
void save(Archive &ar, const RDKit::SubstructLibrary &slib,
const unsigned int version) {
RDUNUSED_PARAM(version);
registerSubstructLibraryTypes(ar);
ar & slib.getSearchOrder();
ar & slib.getKeyHolder();
ar & slib.getMolHolder();
ar & slib.getFpHolder();
}
template <class Archive>
void load(Archive &ar, RDKit::SubstructLibrary &slib,
const unsigned int version) {
RDUNUSED_PARAM(version);
registerSubstructLibraryTypes(ar);
if (version > 1) {
ar & slib.getSearchOrder();
ar & slib.getKeyHolder();
}
ar & slib.getMolHolder();
ar & slib.getFpHolder();
slib.resetHolders();
}
} // end namespace serialization
} // end namespace boost
BOOST_CLASS_VERSION(RDKit::MolHolder, 2);
BOOST_CLASS_VERSION(RDKit::CachedMolHolder, 1);
BOOST_CLASS_VERSION(RDKit::CachedSmilesMolHolder, 1);
BOOST_CLASS_VERSION(RDKit::CachedTrustedSmilesMolHolder, 1);
BOOST_CLASS_VERSION(RDKit::PatternHolder, 1);
BOOST_CLASS_VERSION(RDKit::TautomerPatternHolder, 1);
BOOST_CLASS_VERSION(RDKit::SubstructLibrary, 2);
BOOST_SERIALIZATION_SPLIT_FREE(RDKit::MolHolder);
BOOST_SERIALIZATION_SPLIT_FREE(RDKit::FPHolderBase);
BOOST_SERIALIZATION_SPLIT_FREE(RDKit::SubstructLibrary);
#endif
#endif
|