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//
// Copyright (C) 2024 Greg Landrum and other RDKit contributors
// @@ 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.
//
#include <string>
#include "RDGeneral/test.h"
#include <catch2/catch_all.hpp>
#include <RDGeneral/Invariant.h>
#include <GraphMol/RDKitBase.h>
#include <GraphMol/Chirality.h>
#include <GraphMol/FileParsers/FileParsers.h>
#include <GraphMol/FileParsers/MolSupplier.h>
#include <GraphMol/FileParsers/MolWriters.h>
#include <GraphMol/SmilesParse/SmilesWrite.h>
using namespace RDKit;
using namespace RDKit::v2::FileParsers;
TEST_CASE("expandAttachmentPoints") {
SECTION("basics") {
std::string mb = R"CTAB(
Mrv2211 02082417032D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 2 1 0 0 0
M V30 BEGIN ATOM
M V30 1 C -4.7083 3.25 0 0
M V30 2 O -3.3747 4.02 0 0 ATTCHPT=1
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 END BOND
M V30 END CTAB
M END
)CTAB";
auto mol{MolFromMolBlock(mb)};
REQUIRE(mol);
CHECK(mol->getNumAtoms() == 2);
MolFileParserParams ps;
ps.expandAttachmentPoints = true;
auto mol2{MolFromMolBlock(mb, ps)};
REQUIRE(mol2);
CHECK(mol2->getNumAtoms() == 3);
SmilesWriteParams sps;
CHECK(MolToCXSmiles(*mol2, sps,
SmilesWrite::CXSmilesFields::CX_ALL_BUT_COORDS) ==
"*OC |$_AP1;;$|");
// verify coords too
CHECK(MolToCXSmiles(*mol2) ==
"*OC |(-2.50869,4.52002,;-3.3747,4.02,;-4.7083,3.25,),$_AP1;;$|");
}
}
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