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DENOPTIM
MatchedBond.java
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1package denoptim.programs.fragmenter;
2
3import java.util.logging.Logger;
4
5import org.openscience.cdk.interfaces.IAtom;
6
7public class MatchedBond
8{
12 private IAtom atm0;
13
17 private IAtom atm1;
18
23 private boolean isSymm;
24
29
36 private Boolean satisfiesRuleOptions = null;
37
38
39//------------------------------------------------------------------------------
40
51 public MatchedBond(IAtom atm0, IAtom atm1, CuttingRule rule)
52 {
53 this.atm0 = atm0;
54 this.atm1 = atm1;
55 this.isSymm = rule.isSymmetric();
56 this.rule = rule;
57 }
58
59//------------------------------------------------------------------------------
60
65 {
66 return rule;
67 }
68
69//------------------------------------------------------------------------------
70
74 public IAtom getAtmSubClass1()
75 {
76 return atm1;
77 }
78
79//------------------------------------------------------------------------------
80
84 public IAtom getAtmSubClass0()
85 {
86 return atm0;
87 }
88
89//------------------------------------------------------------------------------
90
94 public boolean hasSymmetricSubClass()
95 {
96 return isSymm;
97 }
98
99//------------------------------------------------------------------------------
100
109 public boolean satisfiesRuleOptions(Logger logger)
110 {
111 if (satisfiesRuleOptions==null)
114 }
115
116//------------------------------------------------------------------------------
117
118}
A cutting rule with three SMARTS queries (atom 1, bond, atom2) and options.
Boolean satisfiesOptions(MatchedBond matchedBond, Logger logger)
Checks if a given bond satisfies the additional options of this rule beyond the matching of the SMART...
boolean isSymm
Flag signaling the the classes on the two sided of the bond are supposed to be equal (i....
boolean satisfiesRuleOptions(Logger logger)
Checks if this bond satisfies all the option of the cutting rule.
CuttingRule rule
The cutting rules that matched this bond.
Boolean satisfiesRuleOptions
Flag indicating that we have checked the additional option from the cutting rule (otherwise this flag...
IAtom getAtmSubClass1()
Returns the atom matching subclass '1'.
IAtom atm0
Atom matching the first SMARTS query of the CuttingRule.
IAtom atm1
Atom matching the second SMARTS query of the CuttingRule.
MatchedBond(IAtom atm0, IAtom atm1, CuttingRule rule)
Creates an instance by defining its components.
IAtom getAtmSubClass0()
Returns the atom matching subclass '0'.
CuttingRule getRule()
Returns the name of the cutting rule this bond matches.