mirror of
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a6354d1501
Set svg as the default xmlns, so no prefix is needed for every svg tag. Also remove all code in python wrappers that stripped these prefixes.
713 lines
21 KiB
Plaintext
713 lines
21 KiB
Plaintext
//
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// Copyright (C) 2015 Greg Landrum
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//
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// @@ All Rights Reserved @@
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// This file is part of the RDKit.
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// The contents are covered by the terms of the BSD license
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// which is included in the file license.txt, found at the root
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// of the RDKit source tree.
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//
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#include <RDGeneral/utils.h>
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#include <RDGeneral/Invariant.h>
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#include <RDGeneral/RDLog.h>
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#include <GraphMol/RDKitBase.h>
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#include <GraphMol/SmilesParse/SmilesParse.h>
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#include <GraphMol/FileParsers/MolSupplier.h>
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#include <GraphMol/FileParsers/FileParsers.h>
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#include <GraphMol/Depictor/RDDepictor.h>
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#include <GraphMol/FileParsers/MolFileStereochem.h>
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#include <GraphMol/MolDraw2D/MolDraw2D.h>
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#include <GraphMol/MolDraw2D/MolDraw2DSVG.h>
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#include <iostream>
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#include <fstream>
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#include <sstream>
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using namespace RDKit;
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void test1() {
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std::cout << " ----------------- Test 1" << std::endl;
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{
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std::string smiles = "CO[C@@H](O)C1=C(O[C@H](F)Cl)C(C#N)=C1ONNC[NH3+]";
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ROMol *m = SmilesToMol(smiles);
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TEST_ASSERT(m);
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RDDepict::compute2DCoords(*m);
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WedgeMolBonds(*m, &(m->getConformer()));
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std::ofstream outs("test1_1.svg");
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MolDraw2DSVG drawer(300, 300, outs);
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drawer.drawMolecule(*m);
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drawer.finishDrawing();
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outs.flush();
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delete m;
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}
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{
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// make sure this works with the stringstream too:
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std::string smiles = "CO[C@@H](O)C1=C(O[C@H](F)Cl)C=C1ONNC[NH3+]";
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ROMol *m = SmilesToMol(smiles);
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TEST_ASSERT(m);
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RDDepict::compute2DCoords(*m);
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WedgeMolBonds(*m, &(m->getConformer()));
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MolDraw2DSVG drawer(300, 300);
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drawer.drawMolecule(*m);
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drawer.finishDrawing();
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std::string text = drawer.getDrawingText();
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TEST_ASSERT(text.find("<svg") != std::string::npos);
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TEST_ASSERT(text.find("</svg>") != std::string::npos);
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delete m;
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}
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{
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std::string smiles = "Cc1c(C(=O)NCCO)[n+](=O)c2ccccc2n1[O-]";
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ROMol *m = SmilesToMol(smiles);
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TEST_ASSERT(m);
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RDDepict::compute2DCoords(*m);
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WedgeMolBonds(*m, &(m->getConformer()));
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std::ofstream outs("test1_2.svg");
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MolDraw2DSVG drawer(300, 300, outs);
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drawer.drawMolecule(*m);
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drawer.finishDrawing();
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outs.flush();
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delete m;
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}
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{
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std::string smiles = "Cc1c(C(=O)NCCO)[n+](=O)c2ccccc2n1[O-]";
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ROMol *m = SmilesToMol(smiles);
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TEST_ASSERT(m);
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RDDepict::compute2DCoords(*m);
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WedgeMolBonds(*m, &(m->getConformer()));
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std::ofstream outs("test1_3.svg");
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MolDraw2DSVG drawer(300, 300, outs);
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std::vector<int> highlights;
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highlights.push_back(0);
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highlights.push_back(4);
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highlights.push_back(5);
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drawer.drawMolecule(*m, &highlights);
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drawer.finishDrawing();
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outs.flush();
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delete m;
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}
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std::cout << " Done" << std::endl;
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}
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#ifdef RDK_CAIRO_BUILD
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#include <cairo.h>
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#include "MolDraw2DCairo.h"
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void test2() {
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std::cout << " ----------------- Test 2" << std::endl;
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{
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std::string smiles = "CO[C@@H](O)C1=C(O[C@H](F)Cl)C(C#N)=C1ONNC[NH3+]";
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ROMol *m = SmilesToMol(smiles);
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TEST_ASSERT(m);
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RDDepict::compute2DCoords(*m);
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WedgeMolBonds(*m, &(m->getConformer()));
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MolDraw2DCairo drawer(300, 300);
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drawer.drawMolecule(*m);
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drawer.finishDrawing();
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drawer.writeDrawingText("test2_1.png");
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delete m;
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}
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{
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std::string smiles = "Cc1c(C(=O)NCCO)[n+](=O)c2ccccc2n1[O-]";
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ROMol *m = SmilesToMol(smiles);
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TEST_ASSERT(m);
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RDDepict::compute2DCoords(*m);
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WedgeMolBonds(*m, &(m->getConformer()));
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MolDraw2DCairo drawer(300, 300);
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drawer.drawMolecule(*m);
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drawer.finishDrawing();
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std::string drawing = drawer.getDrawingText();
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std::ofstream ofs("test2_2.png");
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ofs.write(drawing.c_str(), drawing.size());
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delete m;
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}
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{
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// ensure we still work with a client-provided drawing context
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std::string smiles = "Cc1c(C(=O)NCCO)[n+](=O)c2ccccc2n1[O-]";
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ROMol *m = SmilesToMol(smiles);
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TEST_ASSERT(m);
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RDDepict::compute2DCoords(*m);
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WedgeMolBonds(*m, &(m->getConformer()));
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cairo_surface_t *surface =
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cairo_image_surface_create(CAIRO_FORMAT_ARGB32, 300, 300);
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cairo_t *cr = cairo_create(surface);
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MolDraw2DCairo drawer(300, 300, cr);
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std::vector<int> highlights;
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highlights.push_back(0);
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highlights.push_back(4);
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highlights.push_back(5);
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drawer.drawMolecule(*m, &highlights);
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drawer.finishDrawing();
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cairo_destroy(cr);
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cairo_surface_write_to_png(surface, "test2_3.png");
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cairo_surface_destroy(surface);
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delete m;
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}
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std::cout << " Done" << std::endl;
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}
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#else // RDK_CAIRO_BUILD
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void test2() {}
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#endif
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void test3() {
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std::cout << " ----------------- Test 3" << std::endl;
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{
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std::string smiles = "C1CC1CC1ON1";
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std::string nameBase = "test3_1";
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ROMol *m = SmilesToMol(smiles);
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TEST_ASSERT(m);
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RDDepict::compute2DCoords(*m);
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WedgeMolBonds(*m, &(m->getConformer()));
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static const int ha[] = {0, 3, 4, 5};
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std::vector<int> highlight_atoms(ha, ha + sizeof(ha) / sizeof(int));
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std::map<int, std::string> atomLabels;
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atomLabels[2] = "C1";
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atomLabels[1] = "a<sub>3</sub><sup>4</sup>";
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atomLabels[0] = "[CH2;X2:4]";
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atomLabels[6] = "[NH2+:7]";
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#ifdef RDK_CAIRO_BUILD
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{
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MolDraw2DCairo drawer(300, 300);
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drawer.drawOptions().atomLabels = atomLabels;
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drawer.drawMolecule(*m, &highlight_atoms);
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drawer.finishDrawing();
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drawer.writeDrawingText(nameBase + ".png");
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}
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#endif
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{
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std::ofstream outs((nameBase + ".svg").c_str());
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MolDraw2DSVG drawer(300, 300, outs);
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drawer.drawOptions().atomLabels = atomLabels;
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drawer.drawMolecule(*m, &highlight_atoms);
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drawer.finishDrawing();
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outs.flush();
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}
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delete m;
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}
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{
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std::string smiles = "C1CC1CC1ON1";
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std::string nameBase = "test3_2";
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ROMol *m = SmilesToMol(smiles);
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TEST_ASSERT(m);
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RDDepict::compute2DCoords(*m);
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WedgeMolBonds(*m, &(m->getConformer()));
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static const int ha[] = {0, 3, 4, 5};
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std::vector<int> highlight_atoms(ha, ha + sizeof(ha) / sizeof(int));
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#ifdef RDK_CAIRO_BUILD
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{
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MolDraw2DCairo drawer(300, 300);
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drawer.drawOptions().circleAtoms = false;
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drawer.drawMolecule(*m, &highlight_atoms);
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drawer.finishDrawing();
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drawer.writeDrawingText(nameBase + ".png");
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}
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#endif
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{
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std::ofstream outs((nameBase + ".svg").c_str());
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MolDraw2DSVG drawer(300, 300, outs);
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drawer.drawOptions().circleAtoms = false;
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drawer.drawMolecule(*m, &highlight_atoms);
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drawer.finishDrawing();
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outs.flush();
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}
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delete m;
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}
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{
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std::string smiles = "Cc1c(C(=O)NCCO)[n+](=O)c2ccccc2n1[O-]";
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std::string nameBase = "test3_3";
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ROMol *m = SmilesToMol(smiles);
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TEST_ASSERT(m);
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RDDepict::compute2DCoords(*m);
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WedgeMolBonds(*m, &(m->getConformer()));
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static const int ha[] = {11, 12, 13, 14, 15, 16};
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std::vector<int> highlight_atoms(ha, ha + sizeof(ha) / sizeof(int));
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std::map<int, DrawColour> highlight_colors;
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highlight_colors[12] = DrawColour(0, 0, 1);
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highlight_colors[13] = DrawColour(0, 1, 0);
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#ifdef RDK_CAIRO_BUILD
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{
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MolDraw2DCairo drawer(300, 300);
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drawer.drawOptions().circleAtoms = true;
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drawer.drawMolecule(*m, &highlight_atoms, &highlight_colors);
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drawer.finishDrawing();
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drawer.writeDrawingText(nameBase + ".png");
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}
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#endif
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{
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std::ofstream outs((nameBase + ".svg").c_str());
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MolDraw2DSVG drawer(300, 300, outs);
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drawer.drawOptions().circleAtoms = true;
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drawer.drawMolecule(*m, &highlight_atoms, &highlight_colors);
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drawer.finishDrawing();
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outs.flush();
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}
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delete m;
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}
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{
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std::string smiles = "Cc1c(C(=O)NCCO)[n+](=O)c2ccccc2n1[O-]";
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std::string nameBase = "test3_4";
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ROMol *m = SmilesToMol(smiles);
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TEST_ASSERT(m);
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RDDepict::compute2DCoords(*m);
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WedgeMolBonds(*m, &(m->getConformer()));
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static const int ha[] = {11, 12, 13, 14, 15, 16, 3};
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std::vector<int> highlight_atoms(ha, ha + sizeof(ha) / sizeof(int));
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std::map<int, DrawColour> highlight_colors;
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highlight_colors[12] = DrawColour(.5, .5, 1);
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highlight_colors[13] = DrawColour(.5, 1, .5);
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MolDrawOptions options;
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options.circleAtoms = true;
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options.highlightColour = DrawColour(1, .5, .5);
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options.continuousHighlight = true;
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#ifdef RDK_CAIRO_BUILD
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{
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MolDraw2DCairo drawer(300, 300);
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drawer.drawOptions() = options;
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drawer.drawMolecule(*m, &highlight_atoms, &highlight_colors);
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drawer.finishDrawing();
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drawer.writeDrawingText(nameBase + ".png");
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}
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#endif
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{
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std::ofstream outs((nameBase + ".svg").c_str());
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MolDraw2DSVG drawer(300, 300, outs);
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drawer.drawOptions() = options;
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drawer.drawMolecule(*m, &highlight_atoms, &highlight_colors);
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drawer.finishDrawing();
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outs.flush();
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}
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delete m;
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}
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{
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std::string smiles =
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"CCOC(=O)Nc1ccc(SCC2COC(Cn3ccnc3)(c3ccc(Cl)cc3Cl)O2)cc1";
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std::string nameBase = "test3_5";
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ROMol *m = SmilesToMol(smiles);
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TEST_ASSERT(m);
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RDDepict::compute2DCoords(*m);
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WedgeMolBonds(*m, &(m->getConformer()));
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static const int ha[] = {17, 18, 19, 20, 21, 6, 7, 8, 9, 31, 32};
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std::vector<int> highlight_atoms(ha, ha + sizeof(ha) / sizeof(int));
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std::map<int, DrawColour> highlight_colors;
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MolDrawOptions options;
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options.circleAtoms = true;
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options.highlightColour = DrawColour(1, .5, .5);
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options.continuousHighlight = true;
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#ifdef RDK_CAIRO_BUILD
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{
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MolDraw2DCairo drawer(200, 200);
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drawer.drawOptions() = options;
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drawer.drawMolecule(*m, &highlight_atoms, &highlight_colors);
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drawer.finishDrawing();
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drawer.writeDrawingText(nameBase + ".png");
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}
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#endif
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{
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std::ofstream outs((nameBase + ".svg").c_str());
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MolDraw2DSVG drawer(200, 200, outs);
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drawer.drawOptions() = options;
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drawer.drawMolecule(*m, &highlight_atoms, &highlight_colors);
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drawer.finishDrawing();
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outs.flush();
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}
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delete m;
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}
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{
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std::string smiles =
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"CCOC(=O)Nc1ccc(SCC2COC(Cn3ccnc3)(c3ccc(Cl)cc3Cl)O2)cc1";
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std::string nameBase = "test3_6";
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ROMol *m = SmilesToMol(smiles);
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TEST_ASSERT(m);
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RDDepict::compute2DCoords(*m);
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WedgeMolBonds(*m, &(m->getConformer()));
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MolDrawOptions options;
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static const int ha1[] = {17, 18, 19, 20, 21};
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std::vector<int> highlight_atoms1(ha1, ha1 + sizeof(ha1) / sizeof(int));
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options.atomRegions.push_back(highlight_atoms1);
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static const int ha2[] = {6, 7, 8, 9, 31, 32};
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std::vector<int> highlight_atoms2(ha2, ha2 + sizeof(ha2) / sizeof(int));
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options.atomRegions.push_back(highlight_atoms2);
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options.includeAtomTags = true;
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#ifdef RDK_CAIRO_BUILD
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{
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MolDraw2DCairo drawer(300, 300);
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drawer.drawOptions() = options;
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drawer.drawMolecule(*m);
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drawer.finishDrawing();
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drawer.writeDrawingText(nameBase + ".png");
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}
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#endif
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{
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std::ofstream outs((nameBase + ".svg").c_str());
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MolDraw2DSVG drawer(300, 300, outs);
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drawer.drawOptions() = options;
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drawer.drawMolecule(*m);
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drawer.finishDrawing();
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outs.flush();
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}
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delete m;
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}
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{
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std::string smiles =
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"CCOC(=O)Nc1ccc(SCC2COC(Cn3ccnc3)(c3ccc(Cl)cc3Cl)O2)cc1";
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std::string nameBase = "test3_7";
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ROMol *m = SmilesToMol(smiles);
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TEST_ASSERT(m);
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RDDepict::compute2DCoords(*m);
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WedgeMolBonds(*m, &(m->getConformer()));
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MolDrawOptions options;
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options.continuousHighlight = true;
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static const int ha[] = {17, 20, 25};
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std::vector<int> highlight_atoms(ha, ha + sizeof(ha) / sizeof(int));
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std::map<int, double> highlight_radii;
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highlight_radii[17] = 0.5;
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highlight_radii[20] = 1.0;
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std::map<int, DrawColour> highlight_colors;
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highlight_colors[17] = DrawColour(.5, .5, 1.);
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#ifdef RDK_CAIRO_BUILD
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{
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MolDraw2DCairo drawer(300, 300);
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drawer.drawOptions() = options;
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drawer.drawMolecule(*m, &highlight_atoms, &highlight_colors,
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&highlight_radii);
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drawer.finishDrawing();
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drawer.writeDrawingText(nameBase + ".png");
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}
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#endif
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{
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std::ofstream outs((nameBase + ".svg").c_str());
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MolDraw2DSVG drawer(300, 300, outs);
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drawer.drawOptions() = options;
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drawer.drawMolecule(*m, &highlight_atoms, &highlight_colors,
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&highlight_radii);
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drawer.finishDrawing();
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outs.flush();
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}
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delete m;
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}
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std::cout << " Done" << std::endl;
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}
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void test4() {
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std::cout << " ----------------- Test 4" << std::endl;
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{
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std::string fName = getenv("RDBASE");
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fName += "/Code/GraphMol/MolDraw2D/test_dir";
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fName += "/clash.mol";
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ROMol *m = MolFileToMol(fName);
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std::string nameBase = "test4_1";
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TEST_ASSERT(m);
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#ifdef RDK_CAIRO_BUILD
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{
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MolDraw2DCairo drawer(300, 300);
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drawer.drawMolecule(*m);
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drawer.finishDrawing();
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drawer.writeDrawingText(nameBase + ".png");
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}
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#endif
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{
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std::ofstream outs((nameBase + ".svg").c_str());
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MolDraw2DSVG drawer(300, 300, outs);
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drawer.drawMolecule(*m);
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drawer.finishDrawing();
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outs.flush();
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}
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delete m;
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}
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std::cout << " Done" << std::endl;
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}
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void test5() {
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std::cout << " ----------------- Test 5" << std::endl;
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{
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std::string smiles = "*c1cc(*)cc(*)c1";
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std::string nameBase = "test5_1";
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ROMol *m = SmilesToMol(smiles);
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TEST_ASSERT(m);
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RDDepict::compute2DCoords(*m);
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WedgeMolBonds(*m, &(m->getConformer()));
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MolDrawOptions options;
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options.dummiesAreAttachments = true;
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options.atomLabels[0] = "R1";
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#ifdef RDK_CAIRO_BUILD
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{
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MolDraw2DCairo drawer(300, 300);
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drawer.drawOptions() = options;
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drawer.drawMolecule(*m);
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drawer.finishDrawing();
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drawer.writeDrawingText(nameBase + ".png");
|
|
}
|
|
#endif
|
|
{
|
|
std::ofstream outs((nameBase + ".svg").c_str());
|
|
MolDraw2DSVG drawer(300, 300, outs);
|
|
drawer.drawOptions() = options;
|
|
drawer.drawMolecule(*m);
|
|
drawer.finishDrawing();
|
|
outs.flush();
|
|
}
|
|
delete m;
|
|
}
|
|
std::cout << " Done" << std::endl;
|
|
}
|
|
|
|
#ifdef RDK_TEST_MULTITHREADED
|
|
#include <RDGeneral/BoostStartInclude.h>
|
|
#include <boost/thread.hpp>
|
|
#include <RDGeneral/BoostEndInclude.h>
|
|
namespace {
|
|
void runblock(const std::vector<ROMol *> &mols,
|
|
const std::vector<std::string> &refData, unsigned int count,
|
|
unsigned int idx) {
|
|
for (unsigned int j = 0; j < 200; j++) {
|
|
for (unsigned int i = 0; i < mols.size(); ++i) {
|
|
if (i % count != idx) continue;
|
|
ROMol *mol = mols[i];
|
|
MolDraw2DSVG drawer(300, 300);
|
|
drawer.drawMolecule(*mol);
|
|
drawer.finishDrawing();
|
|
std::string text = drawer.getDrawingText();
|
|
TEST_ASSERT(text == refData[i]);
|
|
}
|
|
}
|
|
}
|
|
}
|
|
|
|
void testMultiThreaded() {
|
|
std::cout << " ----------------- Test multi-threaded drawing" << std::endl;
|
|
std::string fName = getenv("RDBASE");
|
|
fName += "/Data/NCI/first_200.props.sdf";
|
|
RDKit::SDMolSupplier suppl(fName);
|
|
std::cerr << "reading molecules" << std::endl;
|
|
std::vector<ROMol *> mols;
|
|
while (!suppl.atEnd() && mols.size() < 100) {
|
|
ROMol *mol = 0;
|
|
try {
|
|
mol = suppl.next();
|
|
} catch (...) {
|
|
continue;
|
|
}
|
|
if (!mol) continue;
|
|
mols.push_back(mol);
|
|
}
|
|
|
|
std::cerr << "generating reference drawings" << std::endl;
|
|
std::vector<std::string> refData(mols.size());
|
|
for (unsigned int i = 0; i < mols.size(); ++i) {
|
|
MolDraw2DSVG drawer(300, 300);
|
|
drawer.drawMolecule(*(mols[i]));
|
|
drawer.finishDrawing();
|
|
refData[i] = drawer.getDrawingText();
|
|
TEST_ASSERT(refData[i].find("<svg") != std::string::npos);
|
|
TEST_ASSERT(refData[i].find("</svg>") != std::string::npos);
|
|
}
|
|
|
|
boost::thread_group tg;
|
|
unsigned int count = 4;
|
|
std::cerr << "processing" << std::endl;
|
|
for (unsigned int i = 0; i < count; ++i) {
|
|
std::cerr << " launch :" << i << std::endl;
|
|
std::cerr.flush();
|
|
tg.add_thread(new boost::thread(runblock, mols, refData, count, i));
|
|
}
|
|
tg.join_all();
|
|
std::cerr << " Done" << std::endl;
|
|
}
|
|
#else
|
|
void testMultiThreaded() {}
|
|
#endif
|
|
|
|
void test6() {
|
|
std::cout << " ----------------- Test 6 (atom labels)" << std::endl;
|
|
{
|
|
std::string smiles = "CC[13CH2][CH2:7][CH-]C[15NH2+]C";
|
|
std::string nameBase = "test5_1";
|
|
ROMol *m = SmilesToMol(smiles);
|
|
TEST_ASSERT(m);
|
|
RDDepict::compute2DCoords(*m);
|
|
WedgeMolBonds(*m, &(m->getConformer()));
|
|
MolDraw2DSVG drawer(300, 300);
|
|
drawer.drawMolecule(*m);
|
|
drawer.finishDrawing();
|
|
std::string txt = drawer.getDrawingText();
|
|
std::ofstream outs("test6_1.svg");
|
|
outs << txt;
|
|
// TEST_ASSERT(txt.find("<svg")!=std::string::npos);
|
|
}
|
|
std::cerr << " Done" << std::endl;
|
|
}
|
|
|
|
void test7() {
|
|
std::cout << " ----------------- Test 7 (backgrounds)" << std::endl;
|
|
std::string smiles = "CCC";
|
|
ROMol *m = SmilesToMol(smiles);
|
|
TEST_ASSERT(m);
|
|
RDDepict::compute2DCoords(*m);
|
|
{
|
|
std::string nameBase = "test7_1";
|
|
MolDraw2DSVG drawer(300, 300);
|
|
drawer.drawOptions().clearBackground = false;
|
|
drawer.drawMolecule(*m);
|
|
drawer.finishDrawing();
|
|
std::string txt = drawer.getDrawingText();
|
|
std::ofstream outs((nameBase + ".svg").c_str());
|
|
outs << txt;
|
|
TEST_ASSERT(txt.find("<svg") != std::string::npos);
|
|
TEST_ASSERT(txt.find("<rect") == std::string::npos);
|
|
}
|
|
#ifdef RDK_CAIRO_BUILD
|
|
{
|
|
std::string nameBase = "test7_1";
|
|
MolDraw2DCairo drawer(300, 300);
|
|
drawer.drawOptions().clearBackground = false;
|
|
drawer.drawMolecule(*m);
|
|
drawer.finishDrawing();
|
|
drawer.writeDrawingText(nameBase + ".png");
|
|
}
|
|
#endif
|
|
{
|
|
std::string nameBase = "test7_2";
|
|
MolDraw2DSVG drawer(300, 300);
|
|
drawer.drawOptions().backgroundColour = DrawColour(.8, .8, .8);
|
|
drawer.drawMolecule(*m);
|
|
drawer.finishDrawing();
|
|
std::string txt = drawer.getDrawingText();
|
|
std::ofstream outs((nameBase + ".svg").c_str());
|
|
outs << txt;
|
|
TEST_ASSERT(txt.find("<svg") != std::string::npos);
|
|
TEST_ASSERT(txt.find("<rect") != std::string::npos);
|
|
TEST_ASSERT(txt.find("fill:#CCCCCC") != std::string::npos);
|
|
}
|
|
#ifdef RDK_CAIRO_BUILD
|
|
{
|
|
std::string nameBase = "test7_2";
|
|
MolDraw2DCairo drawer(300, 300);
|
|
drawer.drawOptions().backgroundColour = DrawColour(.8, .8, .8);
|
|
drawer.drawMolecule(*m);
|
|
drawer.finishDrawing();
|
|
drawer.writeDrawingText(nameBase + ".png");
|
|
}
|
|
#endif
|
|
std::cerr << " Done" << std::endl;
|
|
}
|
|
|
|
void testGithub781() {
|
|
std::cout
|
|
<< " ----------------- Test Github #781: Rendering single-atom molecules"
|
|
<< std::endl;
|
|
|
|
{
|
|
std::string smiles = "C";
|
|
ROMol *m = SmilesToMol(smiles);
|
|
TEST_ASSERT(m);
|
|
RDDepict::compute2DCoords(*m);
|
|
MolDraw2DSVG drawer(300, 300);
|
|
drawer.drawMolecule(*m);
|
|
drawer.finishDrawing();
|
|
std::string txt = drawer.getDrawingText();
|
|
TEST_ASSERT(txt.find("<svg") != std::string::npos);
|
|
TEST_ASSERT(txt.find("<tspan>CH</tspan>") != std::string::npos);
|
|
delete m;
|
|
}
|
|
{
|
|
std::string smiles = "[C]";
|
|
ROMol *m = SmilesToMol(smiles);
|
|
TEST_ASSERT(m);
|
|
RDDepict::compute2DCoords(*m);
|
|
MolDraw2DSVG drawer(300, 300);
|
|
drawer.drawMolecule(*m);
|
|
drawer.finishDrawing();
|
|
std::string txt = drawer.getDrawingText();
|
|
TEST_ASSERT(txt.find("<svg") != std::string::npos);
|
|
TEST_ASSERT(txt.find("<tspan>C</tspan>") != std::string::npos);
|
|
delete m;
|
|
}
|
|
{
|
|
std::string smiles = "C.CC.[Cl-]";
|
|
ROMol *m = SmilesToMol(smiles);
|
|
TEST_ASSERT(m);
|
|
RDDepict::compute2DCoords(*m);
|
|
MolDraw2DSVG drawer(300, 300);
|
|
drawer.drawMolecule(*m);
|
|
drawer.finishDrawing();
|
|
std::string txt = drawer.getDrawingText();
|
|
TEST_ASSERT(txt.find("<svg") != std::string::npos);
|
|
TEST_ASSERT(txt.find("<tspan>CH</tspan>") != std::string::npos);
|
|
TEST_ASSERT(txt.find("<tspan>Cl</tspan>") != std::string::npos);
|
|
delete m;
|
|
}
|
|
{ // empty molecule
|
|
ROMol *m = new ROMol();
|
|
TEST_ASSERT(m);
|
|
RDDepict::compute2DCoords(*m);
|
|
MolDraw2DSVG drawer(300, 300);
|
|
drawer.drawMolecule(*m);
|
|
drawer.finishDrawing();
|
|
std::string txt = drawer.getDrawingText();
|
|
TEST_ASSERT(txt.find("<svg") != std::string::npos);
|
|
TEST_ASSERT(txt.find("<tspan>") == std::string::npos);
|
|
delete m;
|
|
}
|
|
std::cerr << " Done" << std::endl;
|
|
}
|
|
|
|
#include <GraphMol/FileParsers/MolFileStereochem.h>
|
|
void tempTest() {
|
|
std::string smiles = "Clc1ccccc1";
|
|
ROMol *m_local = RDKit::SmilesToMol(smiles);
|
|
RDDepict::compute2DCoords(*m_local);
|
|
Conformer conf = m_local->getConformer();
|
|
WedgeMolBonds(*m_local, &conf);
|
|
bool includeStereo = true;
|
|
bool kekulize = false;
|
|
int confId = -1;
|
|
std::string mol_file_name = "testmol.mol";
|
|
RDKit::MolToMolFile(*m_local, mol_file_name, includeStereo, confId, kekulize);
|
|
std::string png_file_name = "image-test.png";
|
|
{
|
|
MolDraw2DCairo drawer(200, 200);
|
|
drawer.drawMolecule(*m_local);
|
|
drawer.finishDrawing();
|
|
drawer.writeDrawingText(png_file_name.c_str());
|
|
}
|
|
}
|
|
|
|
int main() {
|
|
RDLog::InitLogs();
|
|
#if 1
|
|
test1();
|
|
test2();
|
|
test3();
|
|
test4();
|
|
test5();
|
|
testMultiThreaded();
|
|
test6();
|
|
test7();
|
|
#endif
|
|
testGithub781();
|
|
tempTest();
|
|
}
|