本文整理汇总了Java中org.openscience.cdk.interfaces.IChemObjectBuilder.newInstance方法的典型用法代码示例。如果您正苦于以下问题：Java IChemObjectBuilder.newInstance方法的具体用法？Java IChemObjectBuilder.newInstance怎么用？Java IChemObjectBuilder.newInstance使用的例子？那么恭喜您, 这里精选的方法代码示例或许可以为您提供帮助。您也可以进一步了解该方法所在类org.openscience.cdk.interfaces.IChemObjectBuilder的用法示例。
在下文中一共展示了IChemObjectBuilder.newInstance方法的3个代码示例，这些例子默认根据受欢迎程度排序。您可以为喜欢或者感觉有用的代码点赞，您的评价将有助于系统推荐出更棒的Java代码示例。
示例1: getStructureAsAromaticIAtomContainer
import org.openscience.cdk.interfaces.IChemObjectBuilder; //导入方法依赖的package包/类
public IAtomContainer getStructureAsAromaticIAtomContainer() {
IChemObjectBuilder builder = DefaultChemObjectBuilder.getInstance();
IAtomContainer fragmentStructure = builder.newInstance(IAtomContainer.class);
for(int i = 0; i < this.bondsBitArray.getSize(); i++) {
if(this.bondsBitArray.get(i)) {
IBond curBond = this.precursorMolecule.getStructureAsIAtomContainer().getBond(i);
if(this.precursorMolecule.isAromaticBond(i)) curBond.setIsAromatic(true);
for(IAtom atom : curBond.atoms()) {
atom.setImplicitHydrogenCount(0);
if(this.precursorMolecule.isAromaticBond(i)) atom.setIsAromatic(true);
fragmentStructure.addAtom(atom);
}
fragmentStructure.addBond(curBond);
}
}
// loss of hydrogens
// MoleculeFunctions.prepareAtomContainer(fragmentStructure);
return fragmentStructure;
}
示例2: getStructureAsIAtomContainer
import org.openscience.cdk.interfaces.IChemObjectBuilder; //导入方法依赖的package包/类
public IAtomContainer getStructureAsIAtomContainer() {
IChemObjectBuilder builder = DefaultChemObjectBuilder.getInstance();
IAtomContainer fragmentStructure = builder.newInstance(IAtomContainer.class);
for(int i = 0; i < this.bondsBitArray.getSize(); i++) {
if(this.bondsBitArray.get(i)) {
IBond curBond = this.precursorMolecule.getStructureAsIAtomContainer().getBond(i);
for(IAtom atom : curBond.atoms()) {
fragmentStructure.addAtom(atom);
}
fragmentStructure.addBond(curBond);
}
}
// loss of hydrogens
// MoleculeFunctions.prepareAtomContainer(fragmentStructure);
return fragmentStructure;
}
示例3: Structure2DComponent
import org.openscience.cdk.interfaces.IChemObjectBuilder; //导入方法依赖的package包/类
public Structure2DComponent(String structure) throws CDKException,
IOException {
// Create a silend CDK builder
IChemObjectBuilder builder = SilentChemObjectBuilder.getInstance();
// Create a new molecule instance
molecule = builder.newInstance(IAtomContainer.class);
// Load the structure into the molecule
MDLV2000Reader molReader = new MDLV2000Reader(new StringReader(
structure));
molReader.read(molecule);
molReader.close();
// Suppress the hydrogens
AtomContainerManipulator.suppressHydrogens(molecule);
// If the model has no coordinates, let's generate them
if (!GeometryUtil.has2DCoordinates(molecule)) {
StructureDiagramGenerator sdg = new StructureDiagramGenerator();
sdg.setMolecule(molecule, false);
sdg.generateCoordinates();
}
// Generators make the image elements
Font font = new Font("Verdana", Font.PLAIN, 14);
List<IGenerator<IAtomContainer>> generators = new ArrayList<IGenerator<IAtomContainer>>();
generators.add(new BasicSceneGenerator());
generators.add(new StandardGenerator(font));
// Renderer needs to have a toolkit-specific font manager
renderer = new AtomContainerRenderer(generators, new AWTFontManager());
// Set default atom colors for the renderer
RendererModel rendererModel = renderer.getRenderer2DModel();
rendererModel.set(StandardGenerator.AtomColor.class,
new CDK2DAtomColors());
}