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Java MolBond.getType方法代码示例

本文整理汇总了Java中chemaxon.struc.MolBond.getType方法的典型用法代码示例。如果您正苦于以下问题:Java MolBond.getType方法的具体用法?Java MolBond.getType怎么用?Java MolBond.getType使用的例子?那么, 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chemaxon.struc.MolBond的用法示例。


在下文中一共展示了MolBond.getType方法的15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: isAlphaAminoAcidNitrogenAtom

import chemaxon.struc.MolBond; //导入方法依赖的package包/类
private boolean isAlphaAminoAcidNitrogenAtom(MolAtom atom) {
    if (atom.getAtno() == 7) {
        int bondCount = atom.getBondCount();

        for (int i = 0; i < bondCount; i++) {
            MolBond bond = atom.getBond(i);
            MolAtom otherAtom = bond.getOtherAtom(atom);

            if (bond.getType() == 1 && otherAtom.getAtno() == 6) {
                int carbonBondCount = otherAtom.getBondCount();
                for (int j = 0; j < carbonBondCount; j++) {
                    MolBond carbonBond = otherAtom.getBond(j);
                    MolAtom neighborAtom = carbonBond.getOtherAtom(otherAtom);
                    if (carbonBond.getType() == 1 && neighborAtom.getAtno() == 6 && isCarbonylCarbonAtom(neighborAtom)) {
                        return true;
                    }
                }
            }
        }
    }
    return false;
}
 
开发者ID:PistoiaHELM,项目名称:HELMNotationToolkit,代码行数:23,代码来源:PeptideStructureParser.java

示例2: isAmideBond

import chemaxon.struc.MolBond; //导入方法依赖的package包/类
private boolean isAmideBond(MolBond bond) {
    MolAtom atom1 = bond.getAtom1();
    MolAtom atom2 = bond.getAtom2();

    if (bond.getType() == 1) {
        boolean found = false;
        if (isCarbonylCarbonAtom(atom1) && isAminoNitrogenAtom(atom2)) {
            found = true;
        } else if  (isCarbonylCarbonAtom(atom2) && isAminoNitrogenAtom(atom1)) {
            found = true;
        }
        
        if (found && !isPreservedAmideBond(bond)) {
            return true;
        }
    }

    return false;
}
 
开发者ID:PistoiaHELM,项目名称:HELMNotationToolkit,代码行数:20,代码来源:PeptideStructureParser.java

示例3: isCarbonylCarbonAtom

import chemaxon.struc.MolBond; //导入方法依赖的package包/类
private boolean isCarbonylCarbonAtom(MolAtom atom) {
    if (atom.getAtno() == 6) {
        int bondCount = atom.getBondCount();
        int hcount = atom.getImplicitHcount();

        if (bondCount + hcount == 3) {
            for (int i = 0; i < bondCount; i++) {
                MolBond bond = atom.getBond(i);
                MolAtom otherAtom = bond.getOtherAtom(atom);
                if (bond.getType() == 2 && otherAtom.getAtno() == 8) {
                    return true;
                }
            }
        }
    }
    return false;
}
 
开发者ID:PistoiaHELM,项目名称:HELMNotationToolkit,代码行数:18,代码来源:PeptideStructureParser.java

示例4: if

import chemaxon.struc.MolBond; //导入方法依赖的package包/类
protected void genParityPath 
    (LinkedList<MolBond> path, Set<MolAtom> visited, 
     int parity, MolAtom a, MolAtom end) {

    if (a == end) {
        MolPath newpath = new MolPath (path.toArray(new MolBond[0]), rank);
        paths.add(newpath);
    }
    else if (path.size() <= maxdepth) {
        visited.add(a);
        for (int i = 0; i < a.getBondCount(); ++i) {
            MolBond b = a.getBond(i);
            MolAtom xa = b.getOtherAtom(a);
            if (visited.contains(xa) || xa.getCharge() != 0) {
            }
            else if (parity + 1 == b.getType()) {
                path.push(b);
                genParityPath (path, visited, 1-parity, xa, end);
                path.pop();
            }
        }
        visited.remove(a);
    }
}
 
开发者ID:ncats,项目名称:lychi,代码行数:25,代码来源:NCGCTautomerGenerator.java

示例5: mustHaveSingle

import chemaxon.struc.MolBond; //导入方法依赖的package包/类
protected boolean mustHaveSingle (int ai) {
if (avisit[ai] != 0) {
    if ((types[ai] & TAU_DON) != 0)
	return true;
}

MolAtom atom = atoms[ai];
for (int i = 0; i < atom.getBondCount(); ++i) {
    MolBond bond = atom.getBond(i);
    if (bond.getType() == 2 && bvisit[mol.indexOf(bond)] != 0) {
	return true;
    }
}

return false;
   }
 
开发者ID:ncats,项目名称:lychi,代码行数:17,代码来源:SayleDelanyTautomerGenerator.java

示例6: mustHaveDouble

import chemaxon.struc.MolBond; //导入方法依赖的package包/类
protected boolean mustHaveDouble (int ai) {
if ((types[ai] & TAU_DON) == 0 && avisit[ai] != 0) {
    int doub = 0, avail = 0;
    MolAtom atom = atoms[ai];
    for (int i = 0; i < atom.getBondCount(); ++i) {
	MolBond bond = atom.getBond(i);
	if (bvisit[mol.indexOf(bond)] != 0) {
	    if (bond.getType() == 2)
		++doub;
	}
	else {
	    ++avail;
	}
    }
    return avail== 1 && doub == 0;
}
return false;
   }
 
开发者ID:ncats,项目名称:lychi,代码行数:19,代码来源:SayleDelanyTautomerGenerator.java

示例7: resetEZ

import chemaxon.struc.MolBond; //导入方法依赖的package包/类
public static void resetEZ (Molecule mol) {
MolBond[] bonds = mol.getBondArray();
for (int i = 0; i < bonds.length; ++i) {
    MolBond b = bonds[i];
    int type = b.getType();
    if (type == 2) {
	b.setFlags(0, MolBond.CTUMASK);
    }
    else if (type == 1) {
	int flags = b.getFlags() & MolBond.STEREO1_MASK;
	if (flags  == (MolBond.UP | MolBond.DOWN)) {
	    // WAVY flag... 
	    b.setFlags(0, MolBond.STEREO1_MASK);
	}
    }
}
   }
 
开发者ID:ncats,项目名称:lychi,代码行数:18,代码来源:ChemUtil.java

示例8: isQueryMol

import chemaxon.struc.MolBond; //导入方法依赖的package包/类
public static boolean isQueryMol (Molecule mol) {
    mol.ungroupSgroups();
    for (MolAtom atom : mol.getAtomArray()) {
        switch (atom.getAtno()) {
        case MolAtom.LIST:
        case MolAtom.NOTLIST:
        case MolAtom.ANY:
        case MolAtom.RGROUP:
            return true;
        }
    }

    for (MolBond bond : mol.getBondArray()) {
        switch (bond.getType()) {
        case 1: case 2: case 3: case MolBond.AROMATIC:
            break;

        default:
            return true;
        }
    }
    return false;
}
 
开发者ID:ncats,项目名称:lychi,代码行数:24,代码来源:LyChIStandardizer.java

示例9: isAlphaAminoAcidCarbonylCarbonAtom

import chemaxon.struc.MolBond; //导入方法依赖的package包/类
private boolean isAlphaAminoAcidCarbonylCarbonAtom(MolAtom atom) {
    if (atom.getAtno() == 6) {
        int bondCount = atom.getBondCount();
        boolean foundOxygen = false;
        boolean foundAlphaNitrogen = false;
        for (int i = 0; i < bondCount; i++) {
            MolBond bond = atom.getBond(i);
            MolAtom otherAtom = bond.getOtherAtom(atom);
            if (bond.getType() == 2 && otherAtom.getAtno() == 8) {
                foundOxygen = true;
            } else if (bond.getType() == 1 && otherAtom.getAtno() == 6) {
                int carbonBondCount = otherAtom.getBondCount();

                for (int j = 0; j < carbonBondCount; j++) {
                    MolBond carbonBond = otherAtom.getBond(j);
                    MolAtom neighborAtom = carbonBond.getOtherAtom(otherAtom);
                    if (carbonBond.getType() == 1 && neighborAtom.getAtno() == 7) {
                        foundAlphaNitrogen = true;
                        break;
                    }
                }
            }
        }
        if (foundOxygen && foundAlphaNitrogen) {
            return true;
        }
    }
    return false;
}
 
开发者ID:PistoiaHELM,项目名称:HELMNotationToolkit,代码行数:30,代码来源:PeptideStructureParser.java

示例10: isDisulfideBond

import chemaxon.struc.MolBond; //导入方法依赖的package包/类
private boolean isDisulfideBond(MolBond bond) {
    MolAtom atom1 = bond.getAtom1();
    MolAtom atom2 = bond.getAtom2();
    if (bond.getType() == 1) {
        if (isDisulfideSulfurAtom(atom1) && isDisulfideSulfurAtom(atom2)) {
            return true;
        }
    }
    return false;
}
 
开发者ID:PistoiaHELM,项目名称:HELMNotationToolkit,代码行数:11,代码来源:PeptideStructureParser.java

示例11: isKekulized

import chemaxon.struc.MolBond; //导入方法依赖的package包/类
protected static boolean isKekulized (Molecule m) {
for (MolBond b : m.getBondArray()) {
    if (b.getType() == MolBond.AROMATIC) {
	return false;
    }
}
return true;
   }
 
开发者ID:ncats,项目名称:lychi,代码行数:9,代码来源:SayleDelanyTautomerGenerator.java

示例12: adjustEZStereo

import chemaxon.struc.MolBond; //导入方法依赖的package包/类
public static void adjustEZStereo (Molecule mol) {
for (MolBond b : mol.getBondArray()) {
    if (b.getType() == 2) {
	MolAtom a1 = b.getCTAtom1();
	MolAtom a4 = b.getCTAtom4();
	if (a1 != null && a4 != null 
	    && (a1.getX() != 0. || a1.getY() != 0.)
	    && (a4.getX() != 0. || a4.getY() != 0.)) {
	    b.setStereo2Flags(a1, a4, b.calcStereo2(a1, a4));
	}
    }
}
   }
 
开发者ID:ncats,项目名称:lychi,代码行数:14,代码来源:ChemUtil.java

示例13: getLabel

import chemaxon.struc.MolBond; //导入方法依赖的package包/类
public String getLabel (MolBond b) {
int type = b.getType();
switch (type) {
case 1: return "";
case 2: return "=";
case 3: return "#";
case MolBond.AROMATIC: return ":";
default: return "?";
}
   }
 
开发者ID:ncats,项目名称:lychi,代码行数:11,代码来源:Deprotonator.java

示例14: transform

import chemaxon.struc.MolBond; //导入方法依赖的package包/类
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;
    }
}
 
开发者ID:ncats,项目名称:lychi,代码行数:69,代码来源:SMIRKS.java

示例15: postprocessing

import chemaxon.struc.MolBond; //导入方法依赖的package包/类
void postprocessing (Molecule mol, boolean chargeBalance) {
    if (chargeBalance) chargeBalance (mol);
    if (mol.getAtomCount() > 0) {
        /*
         * this is needed because of tests/standardizer_case10.smi
         */
        try {
            String smiles = mol.toFormat("cxsmiles:u");
            if (DEBUG) {
                logger.log(Level.INFO, "Before final molecule cleaning: "
                           +smiles);
            }

            Molecule newmol = MolImporter.importMol(smiles);
            newmol.dearomatize();

            boolean hasArom = false;
            for (MolBond b : newmol.getBondArray()) {
                if (b.getType() == MolBond.AROMATIC) {
                    hasArom = true;
                    break;
                }
            }

            if (hasArom) {
                logger.log(Level.WARNING, mol.getName()
                           +": can't kekulize aromatized form: "+smiles);
                // leave mol as-is
            }
            else {
                if (DEBUG) {
                    logger.info("Final molecule clean-up\n"
                                +newmol.toFormat("mol"));
                }
                newmol.clonecopy(mol);
            }
        }
        catch (Exception ex) {
            logger.log(Level.SEVERE, 
                       "Can't cleanup molecule properly", ex);
        }
    }
}
 
开发者ID:ncats,项目名称:lychi,代码行数:44,代码来源:LyChIStandardizer.java


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