本文整理匯總了Java中chemaxon.struc.MolBond.setType方法的典型用法代碼示例。如果您正苦於以下問題：Java MolBond.setType方法的具體用法？Java MolBond.setType怎麽用？Java MolBond.setType使用的例子？那麽, 這裏精選的方法代碼示例或許可以為您提供幫助。您也可以進一步了解該方法所在類chemaxon.struc.MolBond的用法示例。
在下文中一共展示了MolBond.setType方法的3個代碼示例，這些例子默認根據受歡迎程度排序。您可以為喜歡或者感覺有用的代碼點讚，您的評價將有助於係統推薦出更棒的Java代碼示例。
示例1: getTopologyRank
import chemaxon.struc.MolBond; //導入方法依賴的package包/類
protected static int[] getTopologyRank (Molecule mol) {
Molecule m = mol.cloneMolecule();
for (MolAtom a : m.getAtomArray()) {
a.setAtno(6);
a.setRadical(0);
a.setCharge(0);
a.setFlags(0);
}
for (MolBond b : m.getBondArray()) {
b.setFlags(0);
b.setType(1);
}
int[] rank = new int[m.getAtomCount()];
m.getGrinv(rank);
return rank;
}
示例2: topologyInvariant
import chemaxon.struc.MolBond; //導入方法依賴的package包/類
public static int[] topologyInvariant (Molecule mol) {
Molecule m = mol.cloneMolecule();
m.hydrogenize(false);
m.expandSgroups();
for (MolAtom a : m.getAtomArray()) {
a.setAtno(6);
a.setRadical(0);
a.setCharge(0);
a.setFlags(0);
}
for (MolBond b : m.getBondArray()) {
b.setFlags(0);
b.setType(1);
}
int[] map = new int[m.getAtomCount()];
m.getGrinv(map);
return map;
}
示例3: transform
import chemaxon.struc.MolBond; //導入方法依賴的package包/類
void transform (Molecule mol, int[] hit) {
if (debug) {
System.out.println("Hit: "+smirks);
for(int j=0; j < hit.length; j++) {
System.out.print(" " + (hit[j]+1)+":"
+source.getAtom(j).getAtomMap());
}
System.out.println();
}
if (target.getAtomCount() == 0) {
// delete this subgraph
for (int j = 0; j < hit.length; ++j) {
mol.removeNode(hit[j]);
}
}
else {
MolAtom[] M = new MolAtom[mol.getAtomCount()];
// update atom
for (int j = 0; j < hit.length; ++j) {
MolAtom src = target.getAtom(map[j]);
MolAtom dst = mol.getAtom(hit[j]);
//System.out.println("updating atom " + (hit[j]+1));
copy (dst, src);
M[hit[j]] = src;
}
// now update the bond
for (MolBond b1 : mol.getBondArray()) {
MolAtom a1 = b1.getAtom1();
MolAtom a2 = b1.getAtom2();
int i1 = mol.indexOf(a1);
int i2 = mol.indexOf(a2);
if (M[i1] != null && M[i2] != null) {
for (int j = 0; j < M[i1].getBondCount(); ++j) {
MolBond b2 = M[i1].getBond(j);
if (b2.getOtherAtom(M[i1]) == M[i2]) {
int type = b2.getType();
switch (type) {
case MolBond.SINGLE_OR_AROMATIC:
b1.setType(1);
break;
case MolBond.DOUBLE_OR_AROMATIC:
b1.setType(2);
break;
case 1: case 2: case 3:
b1.setType(type);
break;
}
if (debug) {
System.out.println
("updating bond " + (i1+1)
+ "-"+(i2+1) + " to "
+ b1.getType());
}
}
}
}
}
M = null;
}
}