//
//  Copyright (C) 2019-2020 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.
//
#include "catch.hpp"

#include <GraphMol/RDKitBase.h>

#include <GraphMol/SmilesParse/SmilesParse.h>
#include <GraphMol/MolDraw2D/MolDraw2D.h>
#include <GraphMol/MolDraw2D/MolDraw2DSVG.h>
#include <GraphMol/MolDraw2D/MolDraw2DUtils.h>
#include <GraphMol/MolDraw2D/MolDraw2DDetails.h>
#include <GraphMol/FileParsers/FileParsers.h>
#include <GraphMol/FileParsers/PNGParser.h>
#include <boost/algorithm/string/split.hpp>
#include <GraphMol/ChemReactions/Reaction.h>
#include <GraphMol/ChemReactions/ReactionParser.h>
#include <GraphMol/CIPLabeler/CIPLabeler.h>
#include <GraphMol/Depictor/RDDepictor.h>

#ifdef RDK_BUILD_CAIRO_SUPPORT
#include <cairo.h>
#include "MolDraw2DCairo.h"
#endif

// a lot of the tests check <text> flags in the SVG.  That doesn't
// happen with the Freetype versions
static const bool NO_FREETYPE = true;

using namespace RDKit;

TEST_CASE("prepareAndDrawMolecule", "[drawing]") {
  SECTION("basics") {
    auto m1 = "C1N[C@@H]2OCC12"_smiles;
    REQUIRE(m1);

    // we will be able to recognize that the prep worked because there
    // will be an H in the output:
    MolDraw2DSVG drawer(200, 200, -1, -1, NO_FREETYPE);
    MolDraw2DUtils::prepareAndDrawMolecule(drawer, *m1);
    drawer.finishDrawing();
    std::string text = drawer.getDrawingText();
    CHECK(text.find(">H</text>") != std::string::npos);
  }
}

TEST_CASE("tag atoms in SVG", "[drawing][SVG]") {
  SECTION("basics") {
    auto m1 = "C1N[C@@H]2OCC12"_smiles;
    REQUIRE(m1);

    MolDraw2DSVG drawer(200, 200, -1, -1, NO_FREETYPE);
    MolDraw2DUtils::prepareMolForDrawing(*m1);
    drawer.drawMolecule(*m1);
    std::map<std::string, std::string> actions;
    actions["onclick"] = "alert";
    double radius = 0.2;
    drawer.tagAtoms(*m1, radius, actions);
    drawer.finishDrawing();
    std::string text = drawer.getDrawingText();
    std::ofstream outs("testAtomTags_1.svg");
    outs << text;
    outs.flush();

    CHECK(text.find("<circle") != std::string::npos);
    CHECK(text.find("<circle") != std::string::npos);
    CHECK(text.find("atom-selector") != std::string::npos);
    CHECK(text.find("bond-selector") != std::string::npos);
  }
}
TEST_CASE("contour data", "[drawing][conrec]") {
  auto m1 = "C1N[C@@H]2OCC12"_smiles;
  REQUIRE(m1);
  SECTION("grid basics") {
    MolDraw2DSVG drawer(250, 250, -1, -1, NO_FREETYPE);
    MolDraw2DUtils::prepareMolForDrawing(*m1);

    const size_t gridSz = 100;
    auto *grid = new double[gridSz * gridSz];
    std::vector<double> xps(gridSz);
    std::vector<double> yps(gridSz);

    double minX = 1000, minY = 1000, maxX = -1000, maxY = -1000;
    const auto conf = m1->getConformer();
    for (size_t i = 0; i < conf.getNumAtoms(); ++i) {
      minX = std::min(minX, conf.getAtomPos(i).x);
      minY = std::min(minY, conf.getAtomPos(i).y);
      maxX = std::max(maxX, conf.getAtomPos(i).x);
      maxY = std::max(maxY, conf.getAtomPos(i).y);
    }
    double x1 = minX - 0.5, y1 = minY - 0.5, x2 = maxX + 0.5, y2 = maxY + 0.5;
    double dx = (x2 - x1) / gridSz, dy = (y2 - y1) / gridSz;
    double maxV = 0.0;
    for (size_t ix = 0; ix < gridSz; ++ix) {
      auto px = x1 + ix * dx;
      xps[ix] = px;
      for (size_t iy = 0; iy < gridSz; ++iy) {
        auto py = y1 + iy * dy;
        if (ix == 0) {
          yps[iy] = py;
        }
        RDGeom::Point2D loc(px, py);
        double val = 0.0;
        for (size_t ia = 0; ia < conf.getNumAtoms(); ++ia) {
          auto dv = loc - RDGeom::Point2D(conf.getAtomPos(ia).x,
                                          conf.getAtomPos(ia).y);
          auto r = dv.length();
          if (r > 0.1) {
            val += 1 / r;
          }
        }
        maxV = std::max(val, maxV);
        grid[ix * gridSz + iy] = val;
      }
    }

    std::vector<double> levels;
    drawer.clearDrawing();
    MolDraw2DUtils::contourAndDrawGrid(drawer, grid, xps, yps, 10, levels,
                                       MolDraw2DUtils::ContourParams(),
                                       m1.get());
    drawer.drawOptions().clearBackground = false;
    drawer.drawMolecule(*m1);
    drawer.finishDrawing();
    std::string text = drawer.getDrawingText();
    std::ofstream outs("contourMol_1.svg");
    outs << text;
    outs.flush();
    delete[] grid;
  }
  SECTION("gaussian basics") {
    MolDraw2DSVG drawer(250, 250, -1, -1, NO_FREETYPE);
    MolDraw2DUtils::prepareMolForDrawing(*m1);
    drawer.drawOptions().padding = 0.1;

    const auto conf = m1->getConformer();
    std::vector<Point2D> cents(conf.getNumAtoms());
    std::vector<double> weights(conf.getNumAtoms());
    std::vector<double> widths(conf.getNumAtoms());
    for (size_t i = 0; i < conf.getNumAtoms(); ++i) {
      cents[i] = Point2D(conf.getAtomPos(i).x, conf.getAtomPos(i).y);
      weights[i] = 1;
      widths[i] = 0.4 * PeriodicTable::getTable()->getRcovalent(
                            m1->getAtomWithIdx(i)->getAtomicNum());
    }

    std::vector<double> levels;
    drawer.clearDrawing();
    MolDraw2DUtils::contourAndDrawGaussians(
        drawer, cents, weights, widths, 10, levels,
        MolDraw2DUtils::ContourParams(), m1.get());

    drawer.drawOptions().clearBackground = false;
    drawer.drawMolecule(*m1);
    drawer.finishDrawing();
    std::string text = drawer.getDrawingText();
    std::ofstream outs("contourMol_2.svg");
    outs << text;
    outs.flush();
  }
  SECTION("gaussian fill") {
    MolDraw2DSVG drawer(250, 250, -1, -1, NO_FREETYPE);
    MolDraw2DUtils::prepareMolForDrawing(*m1);
    drawer.drawOptions().padding = 0.1;

    const auto conf = m1->getConformer();
    std::vector<Point2D> cents(conf.getNumAtoms());
    std::vector<double> weights(conf.getNumAtoms());
    std::vector<double> widths(conf.getNumAtoms());
    for (size_t i = 0; i < conf.getNumAtoms(); ++i) {
      cents[i] = Point2D(conf.getAtomPos(i).x, conf.getAtomPos(i).y);
      weights[i] = i % 2 ? -0.5 : 1;
      widths[i] = 0.4 * PeriodicTable::getTable()->getRcovalent(
                            m1->getAtomWithIdx(i)->getAtomicNum());
    }

    std::vector<double> levels;
    MolDraw2DUtils::ContourParams cps;
    cps.fillGrid = true;
    drawer.clearDrawing();
    MolDraw2DUtils::contourAndDrawGaussians(drawer, cents, weights, widths, 10,
                                            levels, cps, m1.get());

    drawer.drawOptions().clearBackground = false;
    drawer.drawMolecule(*m1);
    drawer.finishDrawing();
    std::string text = drawer.getDrawingText();
    std::ofstream outs("contourMol_3.svg");
    outs << text;
    outs.flush();
  }

  SECTION("gaussian fill 2") {
    auto m2 = "C1N[C@@H]2OCC12C=CC"_smiles;
    REQUIRE(m2);

    MolDraw2DSVG drawer(450, 250, -1, -1, NO_FREETYPE);
    MolDraw2DUtils::prepareMolForDrawing(*m2);
    drawer.drawOptions().padding = 0.1;

    const auto conf = m2->getConformer();
    std::vector<Point2D> cents(conf.getNumAtoms());
    std::vector<double> weights(conf.getNumAtoms());
    std::vector<double> widths(conf.getNumAtoms());
    for (size_t i = 0; i < conf.getNumAtoms(); ++i) {
      cents[i] = Point2D(conf.getAtomPos(i).x, conf.getAtomPos(i).y);
      weights[i] = i % 2 ? -0.5 : 1;
      widths[i] = 0.3 * PeriodicTable::getTable()->getRcovalent(
                            m2->getAtomWithIdx(i)->getAtomicNum());
    }

    std::vector<double> levels;
    MolDraw2DUtils::ContourParams cps;
    cps.fillGrid = true;
    cps.gridResolution = 0.5;
    drawer.clearDrawing();
    MolDraw2DUtils::contourAndDrawGaussians(drawer, cents, weights, widths, 10,
                                            levels, cps, m2.get());

    drawer.drawOptions().clearBackground = false;
    drawer.drawMolecule(*m2);
    drawer.finishDrawing();
    std::string text = drawer.getDrawingText();
    std::ofstream outs("contourMol_4.svg");
    outs << text;
    outs.flush();
  }
}

TEST_CASE("dative bonds", "[drawing][organometallics]") {
  SECTION("basics") {
    auto m1 = "N->[Pt]"_smiles;
    REQUIRE(m1);
    MolDraw2DSVG drawer(200, 200, -1, -1, NO_FREETYPE);
    MolDraw2DUtils::prepareMolForDrawing(*m1);
    drawer.drawMolecule(*m1);
    drawer.finishDrawing();
    std::string text = drawer.getDrawingText();
    std::ofstream outs("testDativeBonds_1.svg");
    outs << text;
    outs.flush();

    CHECK(text.find("<path class='bond-0' d='M 126.052,100 L 85.9675,100'"
                    " style='fill:none;fill-rule:evenodd;"
                    "stroke:#0000FF;") != std::string::npos);
  }
  SECTION("more complex") {
    auto m1 = "N->1[C@@H]2CCCC[C@H]2N->[Pt]11OC(=O)C(=O)O1"_smiles;
    REQUIRE(m1);
    MolDraw2DSVG drawer(200, 200, -1, -1, NO_FREETYPE);
    MolDraw2DUtils::prepareMolForDrawing(*m1);
    drawer.drawMolecule(*m1);
    drawer.finishDrawing();
    std::string text = drawer.getDrawingText();
    std::ofstream outs("testDativeBonds_2.svg");
    outs << text;
    outs.flush();

    CHECK(text.find("<path class='bond-7' d='M 101.307,79.424 "
                    "L 95.669,87.1848' style='fill:none;"
                    "fill-rule:evenodd;stroke:#0000FF;") != std::string::npos);
  }
  SECTION("test colours") {
    // the dative bonds point the wrong way, but the point is to test
    // if the tip of the arrow is blue.
    auto m1 = "[Cu++]->1->2.N1CCN2"_smiles;
    REQUIRE(m1);
    MolDraw2DSVG drawer(200, 200, -1, -1, NO_FREETYPE);
    MolDraw2DUtils::prepareMolForDrawing(*m1);
    drawer.drawMolecule(*m1);
    drawer.finishDrawing();
    std::string text = drawer.getDrawingText();
    std::ofstream outs("testDativeBonds_3.svg");
    outs << text;
    outs.flush();

    CHECK(text.find("<path class='bond-2' d='M 53.289,140.668"
                    " L 81.0244,149.68' style='fill:none;"
                    "fill-rule:evenodd;stroke:#0000FF;") != std::string::npos);
  }
  SECTION("dative series") {
    auto m1 = "N->1[C@@H]2CCCC[C@H]2N->[Pt]11OC(=O)C(=O)O1"_smiles;
    REQUIRE(m1);
    {
      MolDraw2DSVG drawer(150, 150, -1, -1, NO_FREETYPE);
      MolDraw2DUtils::prepareMolForDrawing(*m1);
      drawer.drawMolecule(*m1);
      drawer.finishDrawing();
      std::string text = drawer.getDrawingText();
      std::ofstream outs("testDativeBonds_2a.svg");
      outs << text;
      outs.flush();
    }
    {
      MolDraw2DSVG drawer(250, 250, -1, -1, NO_FREETYPE);
      MolDraw2DUtils::prepareMolForDrawing(*m1);
      drawer.drawMolecule(*m1);
      drawer.finishDrawing();
      std::string text = drawer.getDrawingText();
      std::ofstream outs("testDativeBonds_2b.svg");
      outs << text;
      outs.flush();
    }
    {
      MolDraw2DSVG drawer(350, 350, -1, -1, NO_FREETYPE);
      MolDraw2DUtils::prepareMolForDrawing(*m1);
      drawer.drawMolecule(*m1);
      drawer.finishDrawing();
      std::string text = drawer.getDrawingText();
      std::ofstream outs("testDativeBonds_2c.svg");
      outs << text;
      outs.flush();
    }
    {
      MolDraw2DSVG drawer(450, 450, -1, -1, NO_FREETYPE);
      MolDraw2DUtils::prepareMolForDrawing(*m1);
      drawer.drawMolecule(*m1);
      drawer.finishDrawing();
      std::string text = drawer.getDrawingText();
      std::ofstream outs("testDativeBonds_2d.svg");
      outs << text;
      outs.flush();
    }
  }
}

TEST_CASE("zero-order bonds", "[drawing][organometallics]") {
  SECTION("basics") {
    auto m1 = "N-[Pt]"_smiles;
    REQUIRE(m1);
    m1->getBondWithIdx(0)->setBondType(Bond::ZERO);
    MolDraw2DSVG drawer(200, 200, -1, -1, NO_FREETYPE);
    MolDraw2DUtils::prepareMolForDrawing(*m1);
    drawer.drawMolecule(*m1);
    drawer.finishDrawing();
    std::string text = drawer.getDrawingText();
    std::ofstream outs("testZeroOrderBonds_1.svg");
    outs << text;
    outs.flush();

    CHECK(text.find("stroke-dasharray:2,2") != std::string::npos);
  }
}

TEST_CASE("copying drawing options", "[drawing]") {
  auto m1 = "C1N[C@@H]2OCC12"_smiles;
  REQUIRE(m1);
  SECTION("foundations") {
    {
      MolDraw2DSVG drawer(200, 200, -1, -1, NO_FREETYPE);
      MolDraw2DUtils::prepareAndDrawMolecule(drawer, *m1);
      drawer.finishDrawing();
      std::string text = drawer.getDrawingText();
      std::ofstream outs("testFoundations_1.svg");
      outs << text;
      outs.flush();
      CHECK(text.find("fill:#0000FF' >N</text>") != std::string::npos);
    }
    {
      MolDraw2DSVG drawer(200, 200, -1, -1, NO_FREETYPE);
      assignBWPalette(drawer.drawOptions().atomColourPalette);
      MolDraw2DUtils::prepareAndDrawMolecule(drawer, *m1);
      drawer.finishDrawing();
      std::string text = drawer.getDrawingText();
      std::ofstream outs("testFoundations_2.svg");
      outs << text;
      outs.flush();
      CHECK(text.find("fill:#0000FF' >N</text>") == std::string::npos);
      CHECK(text.find("fill:#000000' >N</text>") != std::string::npos);
    }
  }
  SECTION("test") {
    {
      MolDraw2DSVG drawer(200, 200, -1, -1, NO_FREETYPE);
      MolDrawOptions options = drawer.drawOptions();
      assignBWPalette(options.atomColourPalette);
      drawer.drawOptions() = options;
      MolDraw2DUtils::prepareAndDrawMolecule(drawer, *m1);
      drawer.finishDrawing();
      std::string text = drawer.getDrawingText();
      std::ofstream outs("testTest_1.svg");
      outs << text;
      outs.flush();
      CHECK(text.find("fill:#0000FF' >N</text>") == std::string::npos);
      CHECK(text.find("fill:#000000' >N</text>") != std::string::npos);
    }
  }
}

TEST_CASE("bad DrawMolecules() when molecules are not kekulized",
          "[drawing][bug]") {
  auto m1 = "CCN(CC)CCn1nc2c3ccccc3sc3c(CNS(C)(=O)=O)ccc1c32"_smiles;
  REQUIRE(m1);
  SECTION("foundations") {
    MolDraw2DSVG drawer(500, 200, 250, 200, NO_FREETYPE);
    drawer.drawOptions().prepareMolsBeforeDrawing = false;
    RWMol dm1(*m1);
    RWMol dm2(*m1);
    bool kekulize = false;
    MolDraw2DUtils::prepareMolForDrawing(dm1, kekulize);
    kekulize = true;
    MolDraw2DUtils::prepareMolForDrawing(dm2, kekulize);
    MOL_PTR_VECT ms{&dm1, &dm2};
    drawer.drawMolecule(dm1);
    drawer.finishDrawing();
    std::string text = drawer.getDrawingText();
    std::ofstream outs("testKekulizationProblems_1.svg");
    outs << text;
    outs.flush();

    // this is a very crude test - really we just need to look at the SVG - but
    // it's better than nothing.
    CHECK(text.find(
              "<path class='bond-18' d='M 169.076,79.056 L 191.285,69.2653' "
              "style='fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:"
              "2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1;"
              "stroke-dasharray:6,6' />") == std::string::npos);
  }
}
TEST_CASE("draw atom/bond indices", "[drawing]") {
  auto m1 = "C[C@H](F)N"_smiles;
  REQUIRE(m1);
  SECTION("foundations") {
    {
      MolDraw2DSVG drawer(250, 200, -1, -1, NO_FREETYPE);
      drawer.drawMolecule(*m1);
      drawer.finishDrawing();
      std::string text = drawer.getDrawingText();
      std::ofstream outs("testAtomBondIndices_1.svg");
      outs << text;
      outs.flush();
      CHECK(text.find(">1</text>") == std::string::npos);
      CHECK(text.find(">(</text>") == std::string::npos);
      CHECK(text.find(">S</text>") == std::string::npos);
      CHECK(text.find(">)</text>") == std::string::npos);
    }
    {
      MolDraw2DSVG drawer(250, 200, -1, -1, NO_FREETYPE);
      drawer.drawOptions().addAtomIndices = true;
      drawer.drawMolecule(*m1);
      drawer.finishDrawing();
      std::string text = drawer.getDrawingText();
      std::ofstream outs("testAtomBondIndices_2.svg");
      outs << text;
      outs.flush();
      CHECK(text.find(">1</text>") != std::string::npos);
      // it only appears once though:
      CHECK(text.find(">1</text>", text.find(">1</text>") + 1) ==
            std::string::npos);
      CHECK(text.find("1,(S)") == std::string::npos);
    }
    {
      MolDraw2DSVG drawer(250, 200, -1, -1, NO_FREETYPE);
      drawer.drawOptions().addBondIndices = true;
      drawer.drawMolecule(*m1);
      drawer.finishDrawing();
      std::string text = drawer.getDrawingText();
      std::ofstream outs("testAtomBondIndices_3.svg");
      outs << text;
      outs.flush();
      CHECK(text.find(">1</text>") != std::string::npos);
      // it only appears once though:
      CHECK(text.find(">1</text>", text.find(">1</text>") + 1) ==
            std::string::npos);
    }
    {
      MolDraw2DSVG drawer(250, 200, -1, -1, NO_FREETYPE);
      drawer.drawOptions().addAtomIndices = true;
      drawer.drawOptions().addBondIndices = true;
      drawer.drawMolecule(*m1);
      drawer.finishDrawing();
      std::string text = drawer.getDrawingText();
      std::ofstream outs("testAtomBondIndices_4.svg");
      outs << text;
      outs.flush();
      CHECK(text.find(">1</text>") != std::string::npos);
      // it appears twice:
      CHECK(text.find(">1</text>", text.find(">1</text>") + 1) !=
            std::string::npos);
    }
    {
      MolDraw2DSVG drawer(250, 200, -1, -1, NO_FREETYPE);
      m1->getAtomWithIdx(2)->setProp(common_properties::atomNote, "foo");
      drawer.drawOptions().addAtomIndices = true;
      drawer.drawOptions().addStereoAnnotation = true;
      drawer.drawMolecule(*m1);
      m1->getAtomWithIdx(2)->clearProp(common_properties::atomNote);
      drawer.finishDrawing();
      std::string text = drawer.getDrawingText();
      std::ofstream outs("testAtomBondIndices_5.svg");
      outs << text;
      outs.flush();
      CHECK(text.find(">1</text>") != std::string::npos);
      CHECK(text.find(">,</text>") != std::string::npos);
      CHECK(text.find(">(</text>") != std::string::npos);
      CHECK(text.find(">S</text>") != std::string::npos);
      CHECK(text.find(")</text>") != std::string::npos);
      CHECK(text.find(">2</text>") != std::string::npos);
      CHECK(text.find(">f</text>") != std::string::npos);
      CHECK(text.find(">o</text>") != std::string::npos);
    }
  }
}

TEST_CASE("Github #3226: Lines in wedge bonds being drawn too closely together",
          "[drawing]") {
  auto m1 =
      "C[C@H](C1=C(C=CC(=C1Cl)F)Cl)OC2=C(N=CC(=C2)C3=CN(N=C3)C4CCNCC4)N"_smiles;
  REQUIRE(m1);
  SECTION("larger SVG") {
    {
      MolDraw2DSVG drawer(450, 400);
      drawer.drawMolecule(*m1);
      drawer.finishDrawing();
      std::string text = drawer.getDrawingText();
      std::ofstream outs("testGithub3226_1.svg");
      outs << text;
      outs.flush();
      std::vector<std::string> tkns;
      boost::algorithm::find_all(tkns, text, "bond-0");
      CHECK(tkns.size() == 6);
    }
  }
#ifdef RDK_BUILD_CAIRO_SUPPORT
  SECTION("larger PNG") {
    {
      MolDraw2DCairo drawer(450, 400);
      drawer.drawMolecule(*m1);
      drawer.finishDrawing();
      drawer.writeDrawingText("testGithub3226_1.png");
    }
  }
#endif
  SECTION("smaller SVG") {
    {
      MolDraw2DSVG drawer(200, 150);
      drawer.drawMolecule(*m1);
      drawer.finishDrawing();
      std::string text = drawer.getDrawingText();
      std::ofstream outs("testGithub3226_2.svg");
      outs << text;
      outs.flush();
      std::vector<std::string> tkns;
      boost::algorithm::find_all(tkns, text, "bond-0");
      CHECK(tkns.size() == 4);
    }
  }
#ifdef RDK_BUILD_CAIRO_SUPPORT
  SECTION("smaller PNG") {
    {
      MolDraw2DCairo drawer(200, 150);
      drawer.drawMolecule(*m1);
      drawer.finishDrawing();
      drawer.writeDrawingText("testGithub3226_2.png");
    }
  }
#endif
  SECTION("middle SVG") {
    {
      MolDraw2DSVG drawer(250, 200);
      drawer.drawMolecule(*m1);
      drawer.finishDrawing();
      std::string text = drawer.getDrawingText();
      std::ofstream outs("testGithub3226_3.svg");
      outs << text;
      outs.flush();
      std::vector<std::string> tkns;
      boost::algorithm::find_all(tkns, text, "bond-0");
      CHECK(tkns.size() == 4);
    }
  }
#ifdef RDK_BUILD_CAIRO_SUPPORT
  SECTION("middle PNG") {
    {
      MolDraw2DCairo drawer(250, 200);
      drawer.drawMolecule(*m1);
      drawer.finishDrawing();
      drawer.writeDrawingText("testGithub3226_3.png");
    }
  }
#endif
}

TEST_CASE("github #3258: ", "[drawing][bug]") {
  auto m1 = "CCN"_smiles;
  REQUIRE(m1);
  SECTION("foundations") {
    MolDraw2DSVG drawer(500, 200, 250, 200, NO_FREETYPE);
    drawer.drawOptions().addAtomIndices = true;
    drawer.drawOptions().addBondIndices = true;
    RWMol dm1(*m1);
    RWMol dm2(*m1);
    MOL_PTR_VECT ms{&dm1, &dm2};
    drawer.drawMolecules(ms);
    drawer.finishDrawing();
    std::string text = drawer.getDrawingText();
    CHECK(text.find(">,</text>") == std::string::npos);
    CHECK(!dm1.hasProp("_atomIndicesAdded"));
    CHECK(!dm1.hasProp("_bondIndicesAdded"));
  }
}

#ifdef RDK_BUILD_CAIRO_SUPPORT
TEST_CASE("adding png metadata", "[drawing][png]") {
  SECTION("molecule") {
    auto m1 = R"CTAB(
  Mrv2014 08172015242D          

  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 3 2 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C 2.31 -1.3337 0 0
M  V30 2 C 3.6437 -2.1037 0 0
M  V30 3 O 4.9774 -1.3337 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 END BOND
M  V30 END CTAB
M  END
)CTAB"_ctab;
    REQUIRE(m1);
    {
      MolDraw2DCairo drawer(250, 200);
      drawer.drawMolecule(*m1);
      drawer.finishDrawing();
      auto png = drawer.getDrawingText();
      drawer.writeDrawingText("testPNGMetadata_1.png");
      CHECK(png.find(PNGData::smilesTag) != std::string::npos);
      CHECK(png.find(PNGData::molTag) != std::string::npos);
      CHECK(png.find(PNGData::pklTag) != std::string::npos);
      std::unique_ptr<ROMol> newmol(PNGStringToMol(png));
      REQUIRE(newmol);
      CHECK(MolToCXSmiles(*m1) == MolToCXSmiles(*newmol));
    }
    {  // disable metadata output
      MolDraw2DCairo drawer(250, 200);
      drawer.drawOptions().includeMetadata = false;
      drawer.drawMolecule(*m1);
      drawer.finishDrawing();
      auto png = drawer.getDrawingText();
      CHECK(png.find(PNGData::smilesTag) == std::string::npos);
      CHECK(png.find(PNGData::molTag) == std::string::npos);
      CHECK(png.find(PNGData::pklTag) == std::string::npos);
    }
    {  // draw multiple molecules
      MolDraw2DCairo drawer(250, 200);
      drawer.drawMolecule(*m1);
      drawer.drawMolecule(*m1);
      drawer.finishDrawing();
      auto png = drawer.getDrawingText();
      CHECK(png.find(PNGData::smilesTag) != std::string::npos);
      CHECK(png.find(PNGData::molTag) != std::string::npos);
      CHECK(png.find(PNGData::pklTag) != std::string::npos);
      CHECK(png.find(PNGData::smilesTag + "1") != std::string::npos);
      CHECK(png.find(PNGData::molTag + "1") != std::string::npos);
      CHECK(png.find(PNGData::pklTag + "1") != std::string::npos);
    }
  }
  SECTION("reaction") {
    std::unique_ptr<ChemicalReaction> rxn(RxnSmartsToChemicalReaction(
        "[N:1][C:2][C:3](=[O:4])[O:5].[N:6][C:7][C:8](=[O:9])[O:10]>>[N:1]1[C:"
        "2][C:3](=[O:4])[N:6][C:7][C:8]1=[O:9].[O:5][O:10]"));
    REQUIRE(rxn);
    {
      MolDraw2DCairo drawer(600, 200);
      drawer.drawReaction(*rxn);
      drawer.finishDrawing();
      auto png = drawer.getDrawingText();
      drawer.writeDrawingText("testPNGMetadata_2.png");
      CHECK(png.find(PNGData::smilesTag) == std::string::npos);
      CHECK(png.find(PNGData::molTag) == std::string::npos);
      CHECK(png.find(PNGData::pklTag) == std::string::npos);
      CHECK(png.find(PNGData::rxnPklTag) != std::string::npos);
      CHECK(png.find(PNGData::rxnSmartsTag) != std::string::npos);
      std::unique_ptr<ChemicalReaction> rxn2(PNGStringToChemicalReaction(png));
      REQUIRE(rxn2);
      CHECK(ChemicalReactionToRxnSmarts(*rxn) ==
            ChemicalReactionToRxnSmarts(*rxn2));
    }
    {  // disable metadata
      MolDraw2DCairo drawer(600, 200);
      drawer.drawOptions().includeMetadata = false;
      drawer.drawReaction(*rxn);
      drawer.finishDrawing();
      auto png = drawer.getDrawingText();
      CHECK(png.find(PNGData::smilesTag) == std::string::npos);
      CHECK(png.find(PNGData::molTag) == std::string::npos);
      CHECK(png.find(PNGData::pklTag) == std::string::npos);
      CHECK(png.find(PNGData::rxnPklTag) == std::string::npos);
      CHECK(png.find(PNGData::rxnSmartsTag) == std::string::npos);
    }
  }
}

#endif

TEST_CASE(
    "github #3392: prepareMolForDrawing() incorrectly adds chiral Hs if no "
    "ring info is present",
    "[bug]") {
  SECTION("foundations") {
    SmilesParserParams ps;
    ps.sanitize = false;
    ps.removeHs = false;
    std::unique_ptr<RWMol> m1(SmilesToMol("C[C@H](F)Cl", ps));
    REQUIRE(m1);
    m1->updatePropertyCache();
    CHECK(m1->getNumAtoms() == 4);
    const bool kekulize = false;
    const bool addChiralHs = true;
    MolDraw2DUtils::prepareMolForDrawing(*m1, kekulize, addChiralHs);
    CHECK(m1->getNumAtoms() == 4);
  }
}

TEST_CASE(
    "github #3369: support new CIP code and StereoGroups in "
    "addStereoAnnotation()",
    "[chirality]") {
  auto m1 =
      "C[C@@H]1N[C@H](C)[C@@H]([C@H](C)[C@@H]1C)C1[C@@H](C)O[C@@H](C)[C@@H](C)[C@H]1C/C=C/C |a:5,o1:1,8,o2:14,16,&1:11,18,&2:3,6,r|"_smiles;
  REQUIRE(m1);
  SECTION("defaults") {
    ROMol m2(*m1);
    MolDraw2D_detail::addStereoAnnotation(m2);

    std::string txt;
    CHECK(m2.getAtomWithIdx(5)->getPropIfPresent(common_properties::atomNote,
                                                 txt));
    CHECK(txt == "abs (S)");
    CHECK(m2.getAtomWithIdx(3)->getPropIfPresent(common_properties::atomNote,
                                                 txt));
    CHECK(txt == "and4");
  }
  SECTION("including CIP with relative stereo") {
    ROMol m2(*m1);
    bool includeRelativeCIP = true;
    MolDraw2D_detail::addStereoAnnotation(m2, includeRelativeCIP);

    std::string txt;
    CHECK(m2.getAtomWithIdx(5)->getPropIfPresent(common_properties::atomNote,
                                                 txt));
    CHECK(txt == "abs (S)");
    CHECK(m2.getAtomWithIdx(3)->getPropIfPresent(common_properties::atomNote,
                                                 txt));
    CHECK(txt == "and4 (R)");
  }
  SECTION("new CIP labels") {
    ROMol m2(*m1);
    REQUIRE(m2.getBondBetweenAtoms(20, 21));
    m2.getBondBetweenAtoms(20, 21)->setStereo(Bond::BondStereo::STEREOTRANS);
    // initially no label is assigned since we have TRANS
    MolDraw2D_detail::addStereoAnnotation(m2);
    CHECK(
        !m2.getBondBetweenAtoms(20, 21)->hasProp(common_properties::bondNote));

    CIPLabeler::assignCIPLabels(m2);
    std::string txt;
    CHECK(m2.getBondBetweenAtoms(20, 21)->getPropIfPresent(
        common_properties::_CIPCode, txt));
    CHECK(txt == "E");
    MolDraw2D_detail::addStereoAnnotation(m2);
    CHECK(m2.getBondBetweenAtoms(20, 21)->getPropIfPresent(
        common_properties::bondNote, txt));
    CHECK(txt == "(E)");
  }
  SECTION("works with the drawing code") {
    MolDraw2DSVG drawer(300, 250);
    RWMol dm1(*m1);
    bool includeRelativeCIP = true;
    MolDraw2D_detail::addStereoAnnotation(dm1, includeRelativeCIP);
    drawer.drawMolecule(dm1);
    drawer.finishDrawing();
    std::string text = drawer.getDrawingText();
    std::ofstream outs("testGithub3369_1.svg");
    outs << text;
    outs.flush();
  }
}

TEST_CASE("includeRadicals", "[options]") {
  SECTION("basics") {
    auto m = "[O][C]"_smiles;
    REQUIRE(m);
    int panelHeight = -1;
    int panelWidth = -1;
    bool noFreeType = true;
    {
      MolDraw2DSVG drawer(250, 200, panelWidth, panelHeight, noFreeType);
      drawer.drawMolecule(*m);
      drawer.finishDrawing();
      auto text = drawer.getDrawingText();
      std::ofstream outs("testIncludeRadicals_1a.svg");
      outs << text;
      outs.flush();
      CHECK(text.find("<path d='M") != std::string::npos);
    }
    {
      MolDraw2DSVG drawer(250, 200, panelWidth, panelHeight, noFreeType);
      drawer.drawOptions().includeRadicals = false;
      drawer.drawMolecule(*m);
      drawer.finishDrawing();
      auto text = drawer.getDrawingText();
      std::ofstream outs("testIncludeRadicals_1b.svg");
      outs << text;
      outs.flush();
      CHECK(text.find("<path d='M") == std::string::npos);
    }
  }
}

TEST_CASE("including legend in drawing results in offset drawing later",
          "[bug]") {
  SECTION("basics") {
    auto m = "c1ccccc1"_smiles;
    REQUIRE(m);
    MolDraw2DUtils::prepareMolForDrawing(*m);
    auto &conf = m->getConformer();
    std::vector<Point2D> polyg;
    for (const auto &pt : conf.getPositions()) {
      polyg.emplace_back(pt);
    }
    MolDraw2DSVG drawer(350, 300);
    drawer.drawMolecule(*m, "molecule legend");
    drawer.setFillPolys(true);
    drawer.setColour(DrawColour(1.0, 0.3, 1.0));
    drawer.drawPolygon(polyg);
    drawer.finishDrawing();
    auto text = drawer.getDrawingText();
    std::ofstream outs("testLegendsAndDrawing-1.svg");
    outs << text;
    outs.flush();

    // make sure the polygon starts at a bond
    CHECK(text.find("<path class='bond-0' d='M 321.962,140") !=
          std::string::npos);
    CHECK(text.find("<path d='M 321.962,140") != std::string::npos);
  }
}

TEST_CASE("Github #3577", "[bug]") {
  SECTION("basics") {
    auto m = "CCC"_smiles;
    REQUIRE(m);
    MolDraw2DUtils::prepareMolForDrawing(*m);
    m->getAtomWithIdx(1)->setProp("atomNote", "CCC");
    m->getAtomWithIdx(2)->setProp("atomNote", "ccc");
    m->getBondWithIdx(0)->setProp("bondNote", "CCC");

    MolDraw2DSVG drawer(350, 300);
    drawer.drawMolecule(*m);
    drawer.finishDrawing();
    auto text = drawer.getDrawingText();
    std::ofstream outs("testGithub3577-1.svg");
    outs << text;
    outs.flush();
  }
}
TEST_CASE("hand drawn", "[play]") {
  SECTION("basics") {
    auto m =
        "CC[CH](C)[CH]1NC(=O)[CH](Cc2ccc(O)cc2)NC(=O)[CH](N)CSSC[CH](C(=O)N2CCC[CH]2C(=O)N[CH](CC(C)C)C(=O)NCC(N)=O)NC(=O)[CH](CC(N)=O)NC(=O)[CH](CCC(N)=O)NC1=O"_smiles;
    REQUIRE(m);
    RDDepict::preferCoordGen = true;
    MolDraw2DUtils::prepareMolForDrawing(*m);

    std::string fName = getenv("RDBASE");
    fName += "/Data/Fonts/ComicNeue-Regular.ttf";

    {
      MolDraw2DSVG drawer(450, 400);
      drawer.drawOptions().fontFile = fName;
      drawer.drawOptions().comicMode = true;
      drawer.drawMolecule(*m, "Oxytocin (flat)");
      drawer.finishDrawing();
      auto text = drawer.getDrawingText();
      std::ofstream outs("testHandDrawn-1.svg");
      outs << text;
      outs.flush();
    }
#ifdef RDK_BUILD_CAIRO_SUPPORT
    {
      MolDraw2DCairo drawer(450, 400);
      drawer.drawOptions().fontFile = fName;
      drawer.drawOptions().comicMode = true;
      drawer.drawMolecule(*m, "Oxytocin (flat)");
      drawer.finishDrawing();
      drawer.writeDrawingText("testHandDrawn-1.png");
    }
#endif
  }
  SECTION("with chirality") {
    auto m =
        "CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O"_smiles;
    REQUIRE(m);
    RDDepict::preferCoordGen = true;
    MolDraw2DUtils::prepareMolForDrawing(*m);

    std::string fName = getenv("RDBASE");
    fName += "/Data/Fonts/ComicNeue-Regular.ttf";

    {
      MolDraw2DSVG drawer(450, 400);
      drawer.drawOptions().fontFile = fName;
      drawer.drawOptions().comicMode = true;
      drawer.drawMolecule(*m, "Oxytocin");
      drawer.finishDrawing();
      auto text = drawer.getDrawingText();
      std::ofstream outs("testHandDrawn-2.svg");
      outs << text;
      outs.flush();
    }
#ifdef RDK_BUILD_CAIRO_SUPPORT
    {
      MolDraw2DCairo drawer(450, 400);
      drawer.drawOptions().fontFile = fName;
      drawer.drawOptions().comicMode = true;
      drawer.drawMolecule(*m, "Oxytocin");
      drawer.finishDrawing();
      drawer.writeDrawingText("testHandDrawn-2.png");
    }
#endif
  }
  SECTION("smaller") {
    auto m = "N=c1nc([C@H]2NCCCC2)cc(N)n1O"_smiles;
    REQUIRE(m);
    RDDepict::preferCoordGen = true;
    MolDraw2DUtils::prepareMolForDrawing(*m);

    std::string fName = getenv("RDBASE");
    fName += "/Data/Fonts/ComicNeue-Regular.ttf";

    {
      MolDraw2DSVG drawer(350, 300);
      drawer.drawOptions().fontFile = fName;
      drawer.drawOptions().comicMode = true;
      drawer.drawMolecule(*m);
      drawer.finishDrawing();
      auto text = drawer.getDrawingText();
      std::ofstream outs("testHandDrawn-3.svg");
      outs << text;
      outs.flush();
    }
#ifdef RDK_BUILD_CAIRO_SUPPORT
    {
      MolDraw2DCairo drawer(350, 300);
      drawer.drawOptions().fontFile = fName;
      drawer.drawOptions().comicMode = true;
      drawer.drawMolecule(*m);
      drawer.finishDrawing();
      drawer.writeDrawingText("testHandDrawn-3.png");
    }
#endif
  }
  SECTION("another one") {
    auto m =
        "CCCc1nn(C)c2c(=O)nc(-c3cc(S(=O)(=O)N4CCN(C)CC4)ccc3OCC)[nH]c12"_smiles;
    REQUIRE(m);
    RDDepict::preferCoordGen = true;
    MolDraw2DUtils::prepareMolForDrawing(*m);

    std::string fName = getenv("RDBASE");
    fName += "/Data/Fonts/ComicNeue-Regular.ttf";

    {
      MolDraw2DSVG drawer(350, 300);
      drawer.drawOptions().fontFile = fName;
      drawer.drawOptions().comicMode = true;
      drawer.drawMolecule(*m);
      drawer.finishDrawing();
      auto text = drawer.getDrawingText();
      std::ofstream outs("testHandDrawn-4.svg");
      outs << text;
      outs.flush();
    }
#ifdef RDK_BUILD_CAIRO_SUPPORT
    {
      MolDraw2DCairo drawer(350, 300);
      drawer.drawOptions().fontFile = fName;
      drawer.drawOptions().comicMode = true;
      drawer.drawMolecule(*m);
      drawer.finishDrawing();
      drawer.writeDrawingText("testHandDrawn-4.png");
    }
#endif
  }
  SECTION("large") {
    auto m =
        "CC[C@H](C)[C@@H](C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(cc1)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCC(=O)N)C(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]3CCCN3C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](Cc4ccccc4)NC(=O)CNC(=O)CNC(=O)[C@H](Cc5ccc(cc5)O)N"_smiles;
    REQUIRE(m);
    RDDepict::preferCoordGen = true;
    MolDraw2DUtils::prepareMolForDrawing(*m);

    std::string fName = getenv("RDBASE");
    fName += "/Data/Fonts/ComicNeue-Regular.ttf";

    {
      MolDraw2DSVG drawer(900, 450);
      drawer.drawMolecule(*m);
      drawer.finishDrawing();
      auto text = drawer.getDrawingText();
      std::ofstream outs("testHandDrawn-5a.svg");
      outs << text;
      outs.flush();
    }
    {
      MolDraw2DSVG drawer(900, 450);
      drawer.drawOptions().fontFile = fName;
      drawer.drawOptions().comicMode = true;
      drawer.drawMolecule(*m);
      drawer.finishDrawing();
      auto text = drawer.getDrawingText();
      std::ofstream outs("testHandDrawn-5b.svg");
      outs << text;
      outs.flush();
    }
#ifdef RDK_BUILD_CAIRO_SUPPORT
    {
      MolDraw2DCairo drawer(900, 450);
      drawer.drawOptions().fontFile = fName;
      drawer.drawOptions().comicMode = true;
      drawer.drawMolecule(*m);
      drawer.finishDrawing();
      drawer.writeDrawingText("testHandDrawn-5.png");
    }
#endif
  }
}

TEST_CASE("drawMoleculeBrackets", "[extras]") {
  SECTION("basics") {
    auto m = R"CTAB(
  ACCLDraw11042015112D

  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 5 4 1 0 0
M  V30 BEGIN ATOM
M  V30 1 C 7 -6.7813 0 0 
M  V30 2 C 8.0229 -6.1907 0 0 CFG=3 
M  V30 3 C 8.0229 -5.0092 0 0 
M  V30 4 C 9.046 -6.7814 0 0 
M  V30 5 C 10.0692 -6.1907 0 0 
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2 
M  V30 2 1 2 3 
M  V30 3 1 2 4 
M  V30 4 1 4 5 
M  V30 END BOND
M  V30 BEGIN SGROUP
M  V30 1 SRU 1 ATOMS=(3 3 2 4) XBONDS=(2 1 4) BRKXYZ=(9 7.51 -7.08 0 7.51 -
M  V30 -5.9 0 0 0 0) BRKXYZ=(9 9.56 -5.9 0 9.56 -7.08 0 0 0 0) -
M  V30 CONNECT=HT LABEL=n 
M  V30 END SGROUP
M  V30 END CTAB
M  END
)CTAB"_ctab;
    REQUIRE(m);
    {
      MolDraw2DSVG drawer(350, 300);
      drawer.drawMolecule(*m);
      drawer.finishDrawing();
      auto text = drawer.getDrawingText();
      std::ofstream outs("testBrackets-1a.svg");
      outs << text;
      outs.flush();
    }
    {  // rotation
      MolDraw2DSVG drawer(350, 300);
      drawer.drawOptions().rotate = 90;
      drawer.drawMolecule(*m);
      drawer.finishDrawing();
      auto text = drawer.getDrawingText();
      std::ofstream outs("testBrackets-1b.svg");
      outs << text;
      outs.flush();
    }
    {  // centering
      MolDraw2DSVG drawer(350, 300);
      drawer.drawOptions().centreMoleculesBeforeDrawing = true;
      drawer.drawMolecule(*m);
      drawer.finishDrawing();
      auto text = drawer.getDrawingText();
      std::ofstream outs("testBrackets-1c.svg");
      outs << text;
      outs.flush();
    }
    {  // rotation + centering
      MolDraw2DSVG drawer(350, 300);
      drawer.drawOptions().centreMoleculesBeforeDrawing = true;
      drawer.drawOptions().rotate = 90;
      drawer.drawMolecule(*m);
      drawer.finishDrawing();
      auto text = drawer.getDrawingText();
      std::ofstream outs("testBrackets-1d.svg");
      outs << text;
      outs.flush();
    }
    {  // rotation
      MolDraw2DSVG drawer(350, 300);
      drawer.drawOptions().rotate = 180;
      drawer.drawMolecule(*m);
      drawer.finishDrawing();
      auto text = drawer.getDrawingText();
      std::ofstream outs("testBrackets-1e.svg");
      outs << text;
      outs.flush();
    }
  }
  SECTION("three brackets") {
    auto m = R"CTAB(three brackets
  Mrv2014 11052006542D          

  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 6 5 1 0 0
M  V30 BEGIN ATOM
M  V30 1 * -1.375 3.1667 0 0
M  V30 2 C -0.0413 3.9367 0 0
M  V30 3 C 1.2924 3.1667 0 0
M  V30 4 * 2.626 3.9367 0 0
M  V30 5 C 0.0003 5.6017 0 0
M  V30 6 * 1.334 6.3717 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 3 4
M  V30 4 1 2 5
M  V30 5 1 5 6
M  V30 END BOND
M  V30 BEGIN SGROUP
M  V30 1 SRU 0 ATOMS=(3 2 3 5) XBONDS=(3 1 3 5) BRKXYZ=(9 0.0875 6.7189 0 -
M  V30 1.0115 5.1185 0 0 0 0) BRKXYZ=(9 1.3795 4.2839 0 2.3035 2.6835 0 0 0 -
M  V30 0) BRKXYZ=(9 -0.1285 2.8194 0 -1.0525 4.4198 0 0 0 0) CONNECT=HT -
M  V30 LABEL=n
M  V30 END SGROUP
M  V30 END CTAB
M  END)CTAB"_ctab;
    REQUIRE(m);
    {
      MolDraw2DSVG drawer(350, 300);
      drawer.drawMolecule(*m);
      drawer.finishDrawing();
      auto text = drawer.getDrawingText();
      std::ofstream outs("testBrackets-2a.svg");
      outs << text;
      outs.flush();
    }
    {  // rotation
      MolDraw2DSVG drawer(350, 300);
      drawer.drawOptions().rotate = 90;
      drawer.drawMolecule(*m);
      drawer.finishDrawing();
      auto text = drawer.getDrawingText();
      std::ofstream outs("testBrackets-2b.svg");
      outs << text;
      outs.flush();
    }
    {  // centering
      MolDraw2DSVG drawer(350, 300);
      drawer.drawOptions().centreMoleculesBeforeDrawing = true;
      drawer.drawMolecule(*m);
      drawer.finishDrawing();
      auto text = drawer.getDrawingText();
      std::ofstream outs("testBrackets-2c.svg");
      outs << text;
      outs.flush();
    }
    {  // rotation + centering
      MolDraw2DSVG drawer(350, 300);
      drawer.drawOptions().centreMoleculesBeforeDrawing = true;
      drawer.drawOptions().rotate = 90;
      drawer.drawMolecule(*m);
      drawer.finishDrawing();
      auto text = drawer.getDrawingText();
      std::ofstream outs("testBrackets-2d.svg");
      outs << text;
      outs.flush();
    }
  }
  SECTION("ChEBI 59342") {
    // thanks to John Mayfield for pointing out the example
    auto m = R"CTAB(ChEBI59342 
Marvin  05041012302D          

 29 30  0  0  1  0            999 V2000
   10.1615   -7.7974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7305   -6.9763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7309   -7.8004    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4464   -8.2109    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0153   -8.2225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4464   -9.0437    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0138   -9.0500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7293   -9.4606    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1669   -9.4529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3058   -9.4590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7368  -10.2801    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0263  -10.6992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0339  -11.5241    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3081  -10.2933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7305   -5.3264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0159   -5.7369    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0159   -6.5618    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2936   -5.3263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2936   -6.9762    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5751   -5.7368    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5751   -6.5618    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2973   -7.8049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8681   -5.3263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8680   -6.9762    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1510   -6.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4392   -6.9856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1455   -5.7435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4142   -5.3560    0.0000 *   0  0  0  0  0  0  0  0  0  0  0  0
   11.5590   -7.8297    0.0000 *   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  1  1  1  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  1  0  0  0
  7 10  1  1  0  0  0
  8 11  1  6  0  0  0
  7  8  1  0  0  0  0
 13 12  1  0  0  0  0
 14 12  2  0  0  0  0
 11 12  1  0  0  0  0
 16 15  1  6  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17  2  1  1  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  1  0  0  0
 20 23  1  1  0  0  0
 21 24  1  6  0  0  0
 20 21  1  0  0  0  0
 26 25  1  0  0  0  0
 27 25  2  0  0  0  0
 24 25  1  0  0  0  0
 15 28  1  0  0  0  0
  1 29  1  0  0  0  0
M  STY  1   1 SRU
M  SCN  1   1 HT 
M  SAL   1 15   1   2   3   4   5   6   7   8   9  10  11  12  13  14  15
M  SAL   1 12  16  17  18  19  20  21  22  23  24  25  26  27
M  SDI   1  4    9.4310   -4.9261    9.4165   -5.7510
M  SDI   1  4   10.7464   -7.3983   10.7274   -8.2231
M  SBL   1  2  30  29
M  SMT   1 n
M  END)CTAB"_ctab;
    REQUIRE(m);
    {
      MolDraw2DSVG drawer(350, 300);
      drawer.drawMolecule(*m);
      drawer.finishDrawing();
      auto text = drawer.getDrawingText();
      std::ofstream outs("testBrackets-3a.svg");
      outs << text;
      outs.flush();
    }
  }
  SECTION("pathological bracket orientation") {
    {  // including the bonds
      auto m = R"CTAB(bogus
  Mrv2014 11202009512D          

  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 9 8 1 0 1
M  V30 BEGIN ATOM
M  V30 1 C 23.5462 -14.464 0 0
M  V30 2 C 20.8231 -13.0254 0 0
M  V30 3 C 20.8776 -14.5628 0 0
M  V30 4 C 22.2391 -15.2819 0 0
M  V30 5 C 16.2969 -9.9426 0 0
M  V30 6 C 14.963 -10.7089 0 0
M  V30 7 C 19.463 -12.2987 0 0
M  V30 8 * 19.4398 -9.9979 0 0
M  V30 9 * 26.1554 -14.4332 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 3 4
M  V30 2 1 6 7
M  V30 3 1 5 8
M  V30 4 1 1 9
M  V30 5 1 7 2
M  V30 6 1 6 5
M  V30 7 1 4 1
M  V30 8 1 3 2
M  V30 END BOND
M  V30 BEGIN SGROUP
M  V30 1 SRU 0 ATOMS=(7 4 3 7 6 5 2 1) XBONDS=(2 3 4) BRKXYZ=(9 17.6045 -
M  V30 -9.1954 0 17.5775 -10.7352 0 0 0 0) BRKXYZ=(9 24.6113 -13.6813 0 -
M  V30 24.6296 -15.2213 0 0 0 0) CONNECT=HT LABEL=n
M  V30 END SGROUP
M  V30 END CTAB
M  END
)CTAB"_ctab;
      REQUIRE(m);
      MolDraw2DSVG drawer(350, 300);
      drawer.drawMolecule(*m);
      drawer.finishDrawing();
      auto text = drawer.getDrawingText();
      std::ofstream outs("testBrackets-4a.svg");
      outs << text;
      outs.flush();
    }

    {  // no bonds in the sgroup, the bracket should point the other way
       // (towards the majority of the atoms in the sgroup)
      auto m = R"CTAB(bogus
  Mrv2014 11202009512D          

  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 9 8 1 0 1
M  V30 BEGIN ATOM
M  V30 1 C 23.5462 -14.464 0 0
M  V30 2 C 20.8231 -13.0254 0 0
M  V30 3 C 20.8776 -14.5628 0 0
M  V30 4 C 22.2391 -15.2819 0 0
M  V30 5 C 16.2969 -9.9426 0 0
M  V30 6 C 14.963 -10.7089 0 0
M  V30 7 C 19.463 -12.2987 0 0
M  V30 8 * 19.4398 -9.9979 0 0
M  V30 9 * 26.1554 -14.4332 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 3 4
M  V30 2 1 6 7
M  V30 3 1 5 8
M  V30 4 1 1 9
M  V30 5 1 7 2
M  V30 6 1 6 5
M  V30 7 1 4 1
M  V30 8 1 3 2
M  V30 END BOND
M  V30 BEGIN SGROUP
M  V30 1 SRU 0 ATOMS=(7 4 3 7 6 5 2 1) BRKXYZ=(9 17.6045 -
M  V30 -9.1954 0 17.5775 -10.7352 0 0 0 0) BRKXYZ=(9 24.6113 -13.6813 0 -
M  V30 24.6296 -15.2213 0 0 0 0) CONNECT=HT LABEL=n
M  V30 END SGROUP
M  V30 END CTAB
M  END
)CTAB"_ctab;
      REQUIRE(m);
      MolDraw2DSVG drawer(350, 300);
      drawer.drawMolecule(*m);
      drawer.finishDrawing();
      auto text = drawer.getDrawingText();
      std::ofstream outs("testBrackets-4b.svg");
      outs << text;
      outs.flush();
    }
  }
  SECTION("comic brackets (no font though)") {
    auto m = R"CTAB(
  ACCLDraw11042015112D

  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 5 4 1 0 0
M  V30 BEGIN ATOM
M  V30 1 C 7 -6.7813 0 0 
M  V30 2 C 8.0229 -6.1907 0 0 CFG=3 
M  V30 3 C 8.0229 -5.0092 0 0 
M  V30 4 C 9.046 -6.7814 0 0 
M  V30 5 C 10.0692 -6.1907 0 0 
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2 
M  V30 2 1 2 3 
M  V30 3 1 2 4 
M  V30 4 1 4 5 
M  V30 END BOND
M  V30 BEGIN SGROUP
M  V30 1 SRU 1 ATOMS=(3 3 2 4) XBONDS=(2 1 4) BRKXYZ=(9 7.51 -7.08 0 7.51 -
M  V30 -5.9 0 0 0 0) BRKXYZ=(9 9.56 -5.9 0 9.56 -7.08 0 0 0 0) -
M  V30 CONNECT=HT LABEL=n 
M  V30 END SGROUP
M  V30 END CTAB
M  END
)CTAB"_ctab;
    REQUIRE(m);
    {
      MolDraw2DSVG drawer(350, 300);
      drawer.drawOptions().comicMode = true;
      drawer.drawMolecule(*m);
      drawer.finishDrawing();
      auto text = drawer.getDrawingText();
      std::ofstream outs("testBrackets-5a.svg");
      outs << text;
      outs.flush();
    }
  }
}

#ifdef RDK_BUILD_CAIRO_SUPPORT
TEST_CASE("github #3543: Error adding PNG metadata when kekulize=False",
          "[bug][metadata][png]") {
  SECTION("basics") {
    auto m = "n1cccc1"_smarts;
    m->updatePropertyCache(false);
    MolDraw2DCairo drawer(350, 300);
    bool kekulize = false;
    MolDraw2DUtils::prepareMolForDrawing(*m, kekulize);
    drawer.drawOptions().prepareMolsBeforeDrawing = false;
    drawer.drawMolecule(*m);
    drawer.finishDrawing();
    auto png = drawer.getDrawingText();
  }
  SECTION("as reported") {
    auto m = "n1cnc2c(n)ncnc12"_smarts;
    m->updatePropertyCache(false);
    MolDraw2DCairo drawer(350, 300);
    bool kekulize = false;
    MolDraw2DUtils::prepareMolForDrawing(*m, kekulize);
    drawer.drawOptions().prepareMolsBeforeDrawing = false;
    drawer.drawMolecule(*m);
    drawer.finishDrawing();
    auto png = drawer.getDrawingText();
  }
}
#endif