pub_soft/rdkit
3
0
Fork 0
mirror of https://github.com/rdkit/rdkit.git synced 2026-06-07 22:44:25 +08:00
Code Issues Packages Projects Releases Wiki Activity

Swig MolDraw2D cairo (#5128)

Browse Source 
* MolDraw2DCairo working in SWIG

* C# test
This commit is contained in:
Gareth Jones
2022-03-23 22:54:12 -06:00
committed by GitHub
parent b05714d0d2
commit b50bce4ed0
5 changed files with 126 additions and 2 deletions
Download Patch File Download Diff File Expand all files Collapse all files

47
Code/JavaWrappers/MolDraw2D.i
View File

@@ -45,6 +45,12 @@
#include <utility>
%}
#ifdef RDK_BUILD_CAIRO_SUPPORT
%{
#include <GraphMol/MolDraw2D/MolDraw2DCairo.h>
%}
#endif
%template(Int_String_Map) std::map< int, std::string >;
#ifdef SWIGJAVA
@@ -74,6 +80,47 @@
%include <GraphMol/MolDraw2D/MolDraw2DHelpers.h>
%include <GraphMol/MolDraw2D/MolDraw2D.h>
%include <GraphMol/MolDraw2D/MolDraw2DSVG.h>
#ifdef RDK_BUILD_CAIRO_SUPPORT
#ifdef SWIGJAVA
%typemap(jni) std::string RDKit::MolDraw2DCairo::toByteArray "jbyteArray"
%typemap(jtype) std::string RDKit::MolDraw2DCairo::toByteArray "byte[]"
%typemap(jstype) std::string RDKit::MolDraw2DCairo::toByteArray "byte[]"
%typemap(javaout) std::string RDKit::MolDraw2DCairo::toByteArray {
return $jnicall;
}
%typemap(out) std::string RDKit::MolDraw2DCairo::toByteArray {
$result = JCALL1(NewByteArray, jenv, $1.size());
JCALL4(SetByteArrayRegion, jenv, $result, 0, $1.size(), (const jbyte*)$1.c_str());
}
#endif
#ifdef SWIGCSHARP
%template(UChar_Vect) std::vector<unsigned char>;
#endif
%include <GraphMol/MolDraw2D/MolDraw2DCairo.h>
#ifdef SWIGJAVA
%extend RDKit::MolDraw2DCairo {
const std::string toByteArray() {
return ($self)->getDrawingText();
}
}
#endif
#ifdef SWIGCSHARP
%extend RDKit::MolDraw2DCairo {
const std::vector<unsigned char> getImage() {
const auto text = ($self)->getDrawingText();
const std::vector<unsigned char> image(text.begin(), text.end());
return image;
}
};
#endif
#endif // RDK_BUILD_CAIRO_SUPPORT
%include <GraphMol/MolDraw2D/MolDraw2DUtils.h>
%inline %{

4
Code/JavaWrappers/csharp_wrapper/CMakeLists.txt
View File

@@ -49,6 +49,10 @@ endif()
if(RDK_USE_BOOST_IOSTREAMS)
SET(CMAKE_SWIG_FLAGS "-DRDK_USE_BOOST_IOSTREAMS" ${CMAKE_SWIG_FLAGS} )
endif()
if (RDK_BUILD_CAIRO_SUPPORT)
SET(CMAKE_SWIG_FLAGS "-DRDK_BUILD_CAIRO_SUPPORT" ${CMAKE_SWIG_FLAGS} )
endif()
FILE(GLOB SWIG_SRC_FILES "${CMAKE_CURRENT_SOURCE_DIR}/../*.i")

27
Code/JavaWrappers/csharp_wrapper/RDKitCSharpTest/MolDraw2DCairoTest.cs Normal file
View File

@@ -0,0 +1,27 @@
using System.IO;
using System.Linq;
using GraphMolWrap;
using Xunit;
namespace RdkitTests;
public class MolDraw2DCairoTest
{
[Fact]
public void TestDrawMolecule()
{
var mol = RWMol.MolFromSmiles("c1ccc(C)c(C)c1C");
var drawer = new MolDraw2DCairo(300, 300, -1, -1, true);
drawer.drawOptions().addAtomIndices = true;
drawer.drawMolecule(mol);
drawer.finishDrawing();
var png1 = drawer.getImage().ToArray();
drawer.writeDrawingText("test.png");
byte[] png2 = File.ReadAllBytes("test.png");
Assert.Equal(png1.Length, png2.Length);
for (int i=0; i<png1.Length; i++) {
Assert.Equal(png1[i], png2[i]);
}
File.Delete("test.png");
}
}

15
Code/JavaWrappers/gmwrapper/CMakeLists.txt
View File

@@ -89,7 +89,9 @@ endif()
if(RDK_USE_BOOST_IOSTREAMS)
SET(CMAKE_SWIG_FLAGS "-DRDK_USE_BOOST_IOSTREAMS" ${CMAKE_SWIG_FLAGS} )
endif()
if (RDK_BUILD_CAIRO_SUPPORT)
SET(CMAKE_SWIG_FLAGS "-DRDK_BUILD_CAIRO_SUPPORT" ${CMAKE_SWIG_FLAGS} )
endif()
# enable this line to build the ErrorGenerator class for testing handling of C++ errors in the JNI layer
@@ -177,6 +179,10 @@ if(NOT RDK_USE_BOOST_IOSTREAMS)
LIST(REMOVE_ITEM JAVA_TEST_FILES "${CMAKE_CURRENT_SOURCE_DIR}/src-test/org/RDKit/GzStreamTests.java")
endif()
if (NOT RDK_BUILD_CAIRO_SUPPORT)
LIST(REMOVE_ITEM JAVA_TEST_FILES "${CMAKE_CURRENT_SOURCE_DIR}/src-test/org/RDKit/MolDraw2DCairoTests.java")
endif()
ADD_CUSTOM_COMMAND(
OUTPUT ${CMAKE_JAVA_TEST_OUTDIR}/org/RDKit/WrapperTests.class
COMMAND ${JAVA_COMPILE} ${DOCLINT_FLAGS} -d ${CMAKE_JAVA_TEST_OUTDIR} -cp "\"${CMAKE_CURRENT_SOURCE_DIR}/org.RDKit.jar${PATH_SEP}${JUNIT_JAR}\"" ${JAVA_TEST_FILES}
@@ -407,7 +413,12 @@ ADD_TEST(JavaSubstanceGroupTests
-cp "${JUNIT_JAR}${PATH_SEP}${CMAKE_JAVA_TEST_OUTDIR}${PATH_SEP}${CMAKE_CURRENT_SOURCE_DIR}/org.RDKit.jar"
org.RDKit.SubstanceGroupTests)
if (RDK_BUILD_CAIRO_SUPPORT)
ADD_TEST(JavaMolDraw2DCairoTests
java -Djava.library.path=${CMAKE_CURRENT_SOURCE_DIR}
-cp "${JUNIT_JAR}${PATH_SEP}${CMAKE_JAVA_TEST_OUTDIR}${PATH_SEP}${CMAKE_CURRENT_SOURCE_DIR}/org.RDKit.jar"
org.RDKit.MolDraw2DCairoTests)
endif (RDK_BUILD_CAIRO_SUPPORT)
INSTALL(TARGETS GraphMolWrap
DESTINATION ${CMAKE_CURRENT_SOURCE_DIR} )

35
Code/JavaWrappers/gmwrapper/src-test/org/RDKit/MolDraw2DCairoTests.java Normal file
View File

@@ -0,0 +1,35 @@
package org.RDKit;
import org.junit.Test;
import java.io.IOException;
import java.nio.file.Files;
import java.nio.file.Paths;
import static org.junit.Assert.assertEquals;
public class MolDraw2DCairoTests extends GraphMolTest{
@Test
public void createImage() throws IOException {
RWMol mol = RWMol.MolFromSmiles("c1ccc(C)c(C)c1C");
MolDraw2DCairo drawer = new MolDraw2DCairo(300, 300, -1, -1, true);
drawer.drawOptions().setAddAtomIndices(true);
drawer.drawMolecule(mol);
drawer.finishDrawing();
byte[] png1 = drawer.toByteArray();
// Files.write(Paths.get("test2.png"), png);
drawer.writeDrawingText("test.png");
byte[] png2 = Files.readAllBytes(Paths.get("test.png"));
assertEquals(png1.length, png2.length);
for (int i=0; i<png1.length; i++) {
assertEquals(png1[i], png2[i]);
}
Files.delete(Paths.get("test.png"));
}
public static void main(String[] args) {
org.junit.runner.JUnitCore.main("org.RDKit.MolDraw2DCairoTests");
}
}