@@ -7,8 +7,6 @@
 //  of the RDKit source tree.
 //
 
-#define CATCH_CONFIG_MAIN  // This tells Catch to provide a main() - only do
-                           // this in one cpp file
 #include "RDGeneral/test.h"
 #include "catch.hpp"
 
//
//  Copyright (C) 2019 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 "RDGeneral/test.h"
#include "catch.hpp"

#include <GraphMol/RDKitBase.h>
#include <GraphMol/FileParsers/FileParsers.h>
#include <GraphMol/FileParsers/FileParserUtils.h>
#include <GraphMol/FileParsers/MolSupplier.h>
#include <GraphMol/SmilesParse/SmilesParse.h>

using namespace RDKit;

TEST_CASE("Property list conversion", "[atom_list_properties]") {
  SECTION("basics: iprops") {
      auto m = "COC"_smiles;
      REQUIRE(m);
      m->setProp("atom.iprop.foo1","1   6 9");
      m->setProp("atom.iprop.foo2","3 n/a   9");
      m->setProp("atom.iprop.foo3","[?]  5 1 ?");
      m->setProp("atom.iprop.foo4","[foo] 3 foo   9");
      FileParserUtils::applyMolListPropsToAtoms<std::int64_t>(*m,"atom.iprop.");
      CHECK(m->getAtomWithIdx(0)->hasProp("foo1"));
      CHECK(m->getAtomWithIdx(1)->hasProp("foo1"));
      CHECK(m->getAtomWithIdx(2)->hasProp("foo1"));
      CHECK(m->getAtomWithIdx(0)->hasProp("foo2"));
      CHECK(!m->getAtomWithIdx(1)->hasProp("foo2"));
      CHECK(m->getAtomWithIdx(2)->hasProp("foo2"));
      CHECK(m->getAtomWithIdx(0)->hasProp("foo3"));
      CHECK(m->getAtomWithIdx(1)->hasProp("foo3"));
      CHECK(!m->getAtomWithIdx(2)->hasProp("foo3"));
      CHECK(m->getAtomWithIdx(0)->hasProp("foo4"));
      CHECK(!m->getAtomWithIdx(1)->hasProp("foo4"));
      CHECK(m->getAtomWithIdx(2)->hasProp("foo4"));
      CHECK(m->getAtomWithIdx(1)->getProp<std::int64_t>("foo1")==6);
      CHECK(m->getAtomWithIdx(2)->getProp<std::int64_t>("foo2")==9);
      CHECK(m->getAtomWithIdx(1)->getProp<std::int64_t>("foo3")==1);
  }
  SECTION("basics: dprops") {
      auto m = "COC"_smiles;
      REQUIRE(m);
      m->setProp("atom.dprop.foo1","1   6 9");
      m->setProp("atom.dprop.foo2","3 n/a   9");
      m->setProp("atom.dprop.foo3","[?]  5 1 ?");
      FileParserUtils::applyMolListPropsToAtoms<double>(*m,"atom.dprop.");
      CHECK(m->getAtomWithIdx(0)->hasProp("foo1"));
      CHECK(m->getAtomWithIdx(1)->hasProp("foo1"));
      CHECK(m->getAtomWithIdx(2)->hasProp("foo1"));
      CHECK(m->getAtomWithIdx(0)->hasProp("foo2"));
      CHECK(!m->getAtomWithIdx(1)->hasProp("foo2"));
      CHECK(m->getAtomWithIdx(2)->hasProp("foo2"));
      CHECK(m->getAtomWithIdx(0)->hasProp("foo3"));
      CHECK(m->getAtomWithIdx(1)->hasProp("foo3"));
      CHECK(!m->getAtomWithIdx(2)->hasProp("foo3"));
      CHECK(m->getAtomWithIdx(1)->getProp<double>("foo1")==6);
      CHECK(m->getAtomWithIdx(2)->getProp<double>("foo2")==9);
      CHECK(m->getAtomWithIdx(1)->getProp<double>("foo3")==1);
  }
    SECTION("basics: props") {
      auto m = "COC"_smiles;
      REQUIRE(m);
      m->setProp("atom.prop.foo1","1   6 9");
      m->setProp("atom.prop.foo2","3 n/a   9");
      m->setProp("atom.prop.foo3","[?]  5 1 ?");
      FileParserUtils::applyMolListPropsToAtoms<std::string>(*m,"atom.prop.");
      CHECK(m->getAtomWithIdx(0)->hasProp("foo1"));
      CHECK(m->getAtomWithIdx(1)->hasProp("foo1"));
      CHECK(m->getAtomWithIdx(2)->hasProp("foo1"));
      CHECK(m->getAtomWithIdx(0)->hasProp("foo2"));
      CHECK(!m->getAtomWithIdx(1)->hasProp("foo2"));
      CHECK(m->getAtomWithIdx(2)->hasProp("foo2"));
      CHECK(m->getAtomWithIdx(0)->hasProp("foo3"));
      CHECK(m->getAtomWithIdx(1)->hasProp("foo3"));
      CHECK(!m->getAtomWithIdx(2)->hasProp("foo3"));
      CHECK(m->getAtomWithIdx(1)->getProp<std::string>("foo1")=="6");
      CHECK(m->getAtomWithIdx(2)->getProp<std::string>("foo2")=="9");
      CHECK(m->getAtomWithIdx(1)->getProp<std::string>("foo3")=="1");
  }
  SECTION("basics: bprops") {
      auto m = "COC"_smiles;
      REQUIRE(m);
      m->setProp("atom.bprop.foo1","1   0 0");
      m->setProp("atom.bprop.foo2","0 n/a   1");
      m->setProp("atom.bprop.foo3","[?]  0 1 ?");
      FileParserUtils::applyMolListPropsToAtoms<bool>(*m,"atom.bprop.");
      CHECK(m->getAtomWithIdx(0)->hasProp("foo1"));
      CHECK(m->getAtomWithIdx(1)->hasProp("foo1"));
      CHECK(m->getAtomWithIdx(2)->hasProp("foo1"));
      CHECK(m->getAtomWithIdx(0)->hasProp("foo2"));
      CHECK(!m->getAtomWithIdx(1)->hasProp("foo2"));
      CHECK(m->getAtomWithIdx(2)->hasProp("foo2"));
      CHECK(m->getAtomWithIdx(0)->hasProp("foo3"));
      CHECK(m->getAtomWithIdx(1)->hasProp("foo3"));
      CHECK(!m->getAtomWithIdx(2)->hasProp("foo3"));
      CHECK(m->getAtomWithIdx(1)->getProp<bool>("foo1")==false);
      CHECK(m->getAtomWithIdx(2)->getProp<bool>("foo2")==true);
      CHECK(m->getAtomWithIdx(1)->getProp<bool>("foo3")==true);
  }
}
TEST_CASE("processMolPropertyLists", "[atom_list_properties]") {
  SECTION("basics") {
      auto m = "COC"_smiles;
      REQUIRE(m);
      m->setProp("atom.iprop.foo1","1   6 9");
      m->setProp("atom.dprop.foo2","3 n/a   9");
      m->setProp("atom.prop.foo3","[?]  5 1 ?");
      m->setProp("atom.bprop.foo4","1 0 0");
      FileParserUtils::processMolPropertyLists(*m);
      CHECK(m->getAtomWithIdx(0)->hasProp("foo1"));
      CHECK(m->getAtomWithIdx(1)->hasProp("foo1"));
      CHECK(m->getAtomWithIdx(2)->hasProp("foo1"));
      CHECK(m->getAtomWithIdx(0)->hasProp("foo2"));
      CHECK(!m->getAtomWithIdx(1)->hasProp("foo2"));
      CHECK(m->getAtomWithIdx(2)->hasProp("foo2"));
      CHECK(m->getAtomWithIdx(0)->hasProp("foo3"));
      CHECK(m->getAtomWithIdx(1)->hasProp("foo3"));
      CHECK(!m->getAtomWithIdx(2)->hasProp("foo3"));
      CHECK(m->getAtomWithIdx(0)->hasProp("foo4"));
      CHECK(m->getAtomWithIdx(1)->hasProp("foo4"));
      CHECK(m->getAtomWithIdx(2)->hasProp("foo4"));
      CHECK(m->getAtomWithIdx(1)->getProp<std::int64_t>("foo1")==6);
      CHECK(m->getAtomWithIdx(2)->getProp<double>("foo2")==9);
      CHECK(m->getAtomWithIdx(1)->getProp<std::string>("foo3")=="1");
      CHECK(m->getAtomWithIdx(1)->getProp<bool>("foo4")==false);
  }
}

TEST_CASE("basic SDF handling", "[SDF,atom_list_properties]") {
        std::string sdf=R"SDF(
     RDKit  2D

  3  3  0  0  0  0  0  0  0  0999 V2000
    0.8660    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  1  1  0
M  END
>  <atom.dprop.PartialCharge>  (1) 
0.008 -0.314 0.008

>  <atom.iprop.NumHeavyNeighbors>  (1) 
2 2 2

>  <atom.prop.AtomLabel>  (1) 
C1 N2 C3

>  <atom.bprop.IsCarbon>  (1) 
1 0 1

>  <atom.prop.PartiallyMissing>  (1) 
one n/a three

>  <atom.iprop.PartiallyMissingInt>  (1) 
[?] 2 2 ?

$$$$
)SDF";
    SECTION("no processing"){
        RDKit::SDMolSupplier suppl;
        suppl.setData(sdf);
        suppl.setProcessPropertyLists(false);
        std::unique_ptr<RDKit::ROMol> m(suppl[0]);
        REQUIRE(m);
        CHECK(m->hasProp("atom.prop.AtomLabel"));
        CHECK(!m->getAtomWithIdx(0)->hasProp("AtomLabel")); 
    }
    SECTION("with processing"){
        RDKit::SDMolSupplier suppl;
        suppl.setData(sdf);
        std::unique_ptr<RDKit::ROMol> m(suppl[0]);
        REQUIRE(m);
        CHECK(m->hasProp("atom.prop.AtomLabel"));
        CHECK(m->getAtomWithIdx(0)->hasProp("AtomLabel")); 
    }
}

TEST_CASE("createAtomPropertyLists", "[atom_list_properties]") {
  SECTION("basics") {
      auto m = "COC"_smiles;
      REQUIRE(m);
      m->getAtomWithIdx(0)->setProp<std::int64_t>("foo1",1);
      m->getAtomWithIdx(2)->setProp<std::int64_t>("foo1",9);
      FileParserUtils::createAtomIntPropertyList(*m,"foo1");
      REQUIRE(m->hasProp("atom.iprop.foo1"));
      CHECK(m->getProp<std::string>("atom.iprop.foo1")=="1 n/a 9");
      
      m->getAtomWithIdx(0)->setProp<double>("foo2",1);
      m->getAtomWithIdx(1)->setProp<double>("foo2",4);
      m->getAtomWithIdx(2)->setProp<double>("foo2",9);
      FileParserUtils::createAtomDoublePropertyList(*m,"foo2");
      REQUIRE(m->hasProp("atom.dprop.foo2"));
      CHECK(m->getProp<std::string>("atom.dprop.foo2")=="1 4 9");
      
      m->getAtomWithIdx(0)->setProp<std::string>("foo3","1");
      m->getAtomWithIdx(1)->setProp<std::string>("foo3","4");
      FileParserUtils::createAtomStringPropertyList(*m,"foo3","?");
      REQUIRE(m->hasProp("atom.prop.foo3"));
      CHECK(m->getProp<std::string>("atom.prop.foo3")=="[?] 1 4 ?");

      m->getAtomWithIdx(0)->setProp<bool>("foo4",1);
      m->getAtomWithIdx(1)->setProp<bool>("foo4",0);
      m->getAtomWithIdx(2)->setProp<bool>("foo4",0);
      FileParserUtils::createAtomBoolPropertyList(*m,"foo4");
      REQUIRE(m->hasProp("atom.bprop.foo4"));
      CHECK(m->getProp<std::string>("atom.bprop.foo4")=="1 0 0");
  }
  SECTION("long lines") {
      auto m = "COC"_smiles;
      REQUIRE(m);
      m->getAtomWithIdx(0)->setProp<std::string>("foo1",std::string(80,'a'));
      m->getAtomWithIdx(1)->setProp<std::string>("foo1",std::string(80,'b'));
      m->getAtomWithIdx(2)->setProp<std::string>("foo1",std::string(80,'c'));
      FileParserUtils::createAtomStringPropertyList(*m,"foo1");
      REQUIRE(m->hasProp("atom.prop.foo1"));
      std::string ps = m->getProp<std::string>("atom.prop.foo1");
      CHECK(ps.length()>240);
      CHECK(ps.find("\n")!=std::string::npos);
      for( auto &atom : m->atoms()){
        atom->clearProp("foo1");
      }
      FileParserUtils::applyMolListPropsToAtoms<std::string>(*m,"atom.prop.");
      CHECK(m->getAtomWithIdx(0)->getProp<std::string>("foo1") == std::string(80,'a'));
      CHECK(m->getAtomWithIdx(1)->getProp<std::string>("foo1") == std::string(80,'b'));
      CHECK(m->getAtomWithIdx(2)->getProp<std::string>("foo1") == std::string(80,'c'));
  } 
}
Unfortunately this file ended up with a bunch of formatting changes. The only substantive change here is the removal of this `#define`