// 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 #include #include #include #include #include #include BOOST_SERIALIZATION_ASSUME_ABSTRACT(RDKit::MolHolderBase) BOOST_SERIALIZATION_ASSUME_ABSTRACT(RDKit::FPHolderBase) namespace boost { namespace serialization { template void serialize(Archive &ar, RDKit::MolHolderBase &, const unsigned int version) { RDUNUSED_PARAM(version); RDUNUSED_PARAM(ar); } template void save(Archive &ar, const RDKit::MolHolder &molholder, const unsigned int version) { RDUNUSED_PARAM(version); ar &boost::serialization::base_object(molholder); 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; } } template void load(Archive &ar, RDKit::MolHolder &molholder, const unsigned int version) { RDUNUSED_PARAM(version); ar &boost::serialization::base_object(molholder); std::vector> &mols = molholder.getMols(); mols.clear(); 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(pkl)); } } template void serialize_strings(Archive &ar, MolHolder &molholder, const unsigned int version) { RDUNUSED_PARAM(version); ar &boost::serialization::base_object(molholder); ar &molholder.getMols(); } template void serialize(Archive &ar, RDKit::CachedMolHolder &molholder, const unsigned int version) { serialize_strings(ar, molholder, version); } template void serialize(Archive &ar, RDKit::CachedSmilesMolHolder &molholder, const unsigned int version) { serialize_strings(ar, molholder, version); } template void serialize(Archive &ar, RDKit::CachedTrustedSmilesMolHolder &molholder, const unsigned int version) { serialize_strings(ar, molholder, version); } template void save(Archive &ar, const RDKit::FPHolderBase &fpholder, const unsigned int version) { RDUNUSED_PARAM(version); std::vector pickles; for (auto &fp : fpholder.getFingerprints()) { pickles.push_back(fp->toString()); } ar &pickles; } template void load(Archive &ar, RDKit::FPHolderBase &fpholder, const unsigned int version) { RDUNUSED_PARAM(version); std::vector pickles; std::vector &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 void serialize(Archive &ar, RDKit::PatternHolder &pattern_holder, const unsigned int version) { RDUNUSED_PARAM(version); ar &boost::serialization::base_object(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 void registerSubstructLibraryTypes(Archive &ar) { ar.register_type(static_cast(nullptr)); ar.register_type(static_cast(nullptr)); ar.register_type(static_cast(nullptr)); ar.register_type(static_cast(nullptr)); ar.register_type(static_cast(nullptr)); } template void save(Archive &ar, const RDKit::SubstructLibrary &slib, const unsigned int version) { RDUNUSED_PARAM(version); registerSubstructLibraryTypes(ar); ar &slib.getMolHolder(); ar &slib.getFpHolder(); } template void load(Archive &ar, RDKit::SubstructLibrary &slib, const unsigned int version) { RDUNUSED_PARAM(version); registerSubstructLibraryTypes(ar); ar &slib.getMolHolder(); ar &slib.getFpHolder(); slib.resetHolders(); } } // end namespace serialization } // end namespace boost BOOST_CLASS_VERSION(RDKit::MolHolder, 1); 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::SubstructLibrary, 1); BOOST_SERIALIZATION_SPLIT_FREE(RDKit::MolHolder); BOOST_SERIALIZATION_SPLIT_FREE(RDKit::FPHolderBase); BOOST_SERIALIZATION_SPLIT_FREE(RDKit::SubstructLibrary); #endif #endif