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//
// Copyright (c) 2018 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.
///
#define CATCH_CONFIG_MAIN // This tells Catch to provide a main() - only do
// this in one cpp file
#include "catch.hpp"
#include <GraphMol/RDKitBase.h>
#include <GraphMol/MonomerInfo.h>
#include <GraphMol/SmilesParse/SmilesParse.h>
#include <GraphMol/SmilesParse/SmilesWrite.h>
#include <GraphMol/FileParsers/SequenceParsers.h>
#include <GraphMol/ChemReactions/Reaction.h>
#include <GraphMol/ChemReactions/ReactionParser.h>
#include <GraphMol/ChemReactions/ReactionRunner.h>
#include <GraphMol/ChemReactions/ReactionUtils.h>
using namespace RDKit;
TEST_CASE("Github #1632", "[Reaction,PDB,bug]") {
SECTION("basics") {
bool sanitize = true;
int flavor = 0;
std::unique_ptr<RWMol> mol(SequenceToMol("K", sanitize, flavor));
REQUIRE(mol);
REQUIRE(mol->getAtomWithIdx(0)->getMonomerInfo());
auto res = static_cast<AtomPDBResidueInfo *>(
mol->getAtomWithIdx(0)->getMonomerInfo());
CHECK(res->getResidueNumber() == 1);
std::unique_ptr<ChemicalReaction> rxn(RxnSmartsToChemicalReaction(
"[O:1]=[CX3:2]-[CX4:3]-[NX3:4]>>[O:1]=[CX3:2]-[CX4:3]-[NX3:4]-[C]"));
REQUIRE(rxn);
rxn->initReactantMatchers();
MOL_SPTR_VECT reacts;
reacts.push_back(ROMOL_SPTR(new ROMol(*mol)));
auto prods = rxn->runReactants(reacts);
CHECK(prods.size() == 1);
CHECK(prods[0].size() == 1);
auto p = prods[0][0];
CHECK(p->getNumAtoms() == mol->getNumAtoms() + 1);
REQUIRE(p->getAtomWithIdx(0)->getMonomerInfo());
auto pres = static_cast<AtomPDBResidueInfo *>(
p->getAtomWithIdx(0)->getMonomerInfo());
CHECK(pres->getResidueNumber() == 1);
REQUIRE(!p->getAtomWithIdx(4)->getMonomerInfo());
}
}
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