本文整理了Java中org.openscience.cdk.Bond.getOrder()
方法的一些代码示例,展示了Bond.getOrder()
的具体用法。这些代码示例主要来源于Github
/Stackoverflow
/Maven
等平台,是从一些精选项目中提取出来的代码,具有较强的参考意义,能在一定程度帮忙到你。Bond.getOrder()
方法的具体详情如下:
包路径:org.openscience.cdk.Bond
类名称:Bond
方法名:getOrder
[英]Returns the bond order of this bond.
[中]返回此债券的债券顺序。
代码示例来源:origin: cdk/cdk
/** {@inheritDoc} */
@Override
public Order getOrder() {
logger.debug("Getting order: ", super.getOrder());
return super.getOrder();
}
代码示例来源:origin: cdk/cdk
/**
* Returns a one line string representation of this Container. This method is
* conform RFC #9.
*
* @return The string representation of this Container
*/
@Override
public String toString() {
StringBuffer resultString = new StringBuffer(32);
resultString.append("Bond(").append(this.hashCode());
if (getOrder() != null) {
resultString.append(", #O:").append(getOrder());
}
resultString.append(", #S:").append(getStereo());
if (getAtomCount() > 0) {
resultString.append(", #A:").append(getAtomCount());
for (int i = 0; i < atomCount; i++) {
resultString.append(", ").append(atoms[i] == null ? "null" : atoms[i].toString());
}
}
resultString.append(", ").append(super.toString());
resultString.append(')');
return resultString.toString();
}
代码示例来源:origin: org.openscience.cdk/cdk-data
/**
* Returns a one line string representation of this Container. This method is
* conform RFC #9.
*
* @return The string representation of this Container
*/
@Override
public String toString() {
StringBuffer resultString = new StringBuffer(32);
resultString.append("Bond(").append(this.hashCode());
if (getOrder() != null) {
resultString.append(", #O:").append(getOrder());
}
resultString.append(", #S:").append(getStereo());
if (getAtomCount() > 0) {
resultString.append(", #A:").append(getAtomCount());
for (int i = 0; i < atomCount; i++) {
resultString.append(", ").append(atoms[i] == null ? "null" : atoms[i].toString());
}
}
resultString.append(", ").append(super.toString());
resultString.append(')');
return resultString.toString();
}
代码示例来源:origin: cdk/cdk
m.addBond(b3);
satcheck.saturate(m);
Assert.assertEquals(IBond.Order.DOUBLE, b1.getOrder());
Assert.assertEquals(IBond.Order.SINGLE, b2.getOrder());
Assert.assertEquals(IBond.Order.DOUBLE, b3.getOrder());
代码示例来源:origin: cdk/cdk
mol.addBond(b12);
satcheck.saturate(mol);
Assert.assertEquals(IBond.Order.DOUBLE, b1.getOrder());
Assert.assertEquals(IBond.Order.SINGLE, b2.getOrder());
Assert.assertEquals(IBond.Order.SINGLE, b3.getOrder());
Assert.assertEquals(IBond.Order.DOUBLE, b5.getOrder());
Assert.assertEquals(IBond.Order.DOUBLE, b7.getOrder());
Assert.assertEquals(IBond.Order.SINGLE, b9.getOrder());
Assert.assertEquals(IBond.Order.SINGLE, b10.getOrder());
Assert.assertEquals(IBond.Order.DOUBLE, b12.getOrder());
代码示例来源:origin: cdk/cdk
/**
* A unit test for JUnit
*/
@Test
public void testSaturate() throws Exception {
// test ethene
Atom c1 = new Atom("C");
c1.setImplicitHydrogenCount(2);
Atom c2 = new Atom("C");
c2.setImplicitHydrogenCount(2);
Bond b = new Bond(c1, c2, IBond.Order.SINGLE);
// force single bond, saturate() must fix that
IAtomContainer m = new AtomContainer();
m.addAtom(c1);
m.addAtom(c2);
m.addBond(b);
satcheck.saturate(m);
Assert.assertEquals(IBond.Order.DOUBLE, b.getOrder());
}
代码示例来源:origin: cdk/cdk
mol.addBond(b9);
satcheck.saturate(mol);
Assert.assertEquals(IBond.Order.SINGLE, b1.getOrder());
Assert.assertEquals(IBond.Order.DOUBLE, b2.getOrder());
Assert.assertEquals(IBond.Order.SINGLE, b6.getOrder());
Assert.assertEquals(IBond.Order.SINGLE, b8.getOrder());
Assert.assertEquals(IBond.Order.DOUBLE, b4.getOrder());
代码示例来源:origin: cdk/cdk
@Test
public void testBondAromatic() throws Exception {
IAtomContainer mol = new AtomContainer();
// surely, this bond is not aromatic... but fortunately, file formats do not care about chemistry
Atom atom = new Atom("C");
Atom atom2 = new Atom("C");
mol.addAtom(atom);
mol.addAtom(atom2);
Bond bond = new Bond(atom, atom2, IBond.Order.SINGLE);
bond.setFlag(CDKConstants.ISAROMATIC, true);
mol.addBond(bond);
IAtomContainer roundTrippedMol = CMLRoundTripTool.roundTripMolecule(convertor, mol);
Assert.assertEquals(2, roundTrippedMol.getAtomCount());
Assert.assertEquals(1, roundTrippedMol.getBondCount());
IBond roundTrippedBond = roundTrippedMol.getBond(0);
Assert.assertEquals(bond.getFlag(CDKConstants.ISAROMATIC), roundTrippedBond.getFlag(CDKConstants.ISAROMATIC));
Assert.assertEquals(bond.getOrder(), roundTrippedBond.getOrder());
}
代码示例来源:origin: cdk/cdk
/**
* @cdk.bug 1713398
*/
@Test
public void testBondAromatic_Double() throws Exception {
IAtomContainer mol = new AtomContainer();
// surely, this bond is not aromatic... but fortunately, file formats do not care about chemistry
Atom atom = new Atom("C");
Atom atom2 = new Atom("C");
mol.addAtom(atom);
mol.addAtom(atom2);
Bond bond = new Bond(atom, atom2, IBond.Order.DOUBLE);
bond.setFlag(CDKConstants.ISAROMATIC, true);
mol.addBond(bond);
IAtomContainer roundTrippedMol = CMLRoundTripTool.roundTripMolecule(convertor, mol);
Assert.assertEquals(2, roundTrippedMol.getAtomCount());
Assert.assertEquals(1, roundTrippedMol.getBondCount());
IBond roundTrippedBond = roundTrippedMol.getBond(0);
Assert.assertEquals(bond.getFlag(CDKConstants.ISAROMATIC), roundTrippedBond.getFlag(CDKConstants.ISAROMATIC));
Assert.assertEquals(bond.getOrder(), roundTrippedBond.getOrder());
}
代码示例来源:origin: cdk/cdk
@Test
public void testBond() throws Exception {
IAtomContainer mol = new AtomContainer();
Atom atom = new Atom("C");
Atom atom2 = new Atom("O");
mol.addAtom(atom);
mol.addAtom(atom2);
Bond bond = new Bond(atom, atom2, IBond.Order.SINGLE);
mol.addBond(bond);
IAtomContainer roundTrippedMol = CMLRoundTripTool.roundTripMolecule(convertor, mol);
Assert.assertEquals(2, roundTrippedMol.getAtomCount());
Assert.assertEquals(1, roundTrippedMol.getBondCount());
IBond roundTrippedBond = roundTrippedMol.getBond(0);
Assert.assertEquals(2, roundTrippedBond.getAtomCount());
Assert.assertEquals("C", roundTrippedBond.getBegin().getSymbol()); // preserved direction?
Assert.assertEquals("O", roundTrippedBond.getEnd().getSymbol());
Assert.assertEquals(bond.getOrder(), roundTrippedBond.getOrder());
}
代码示例来源:origin: cdk/cdk
mol.addBond(b16);
satcheck.saturate(mol);
Assert.assertEquals(IBond.Order.DOUBLE, b1.getOrder());
Assert.assertEquals(IBond.Order.DOUBLE, b2.getOrder());
代码示例来源:origin: cdk/cdk
mol.addBond(b24);
satcheck.saturate(mol);
Assert.assertEquals(IBond.Order.DOUBLE, b6.getOrder());
Assert.assertEquals(IBond.Order.DOUBLE, b7.getOrder());
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