public class StereogenicCenterCalculator
extends java.lang.Object
implements java.io.Serializable
Constructor and Description |
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StereogenicCenterCalculator() |
Modifier and Type | Method and Description |
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java.util.List<StereoChange> |
compare(org.openscience.cdk.interfaces.IReaction reaction,
java.util.Map<org.openscience.cdk.interfaces.IAtom,IStereoAndConformation> chirality2DCDK) |
java.util.List<StereoChange> |
compare(org.openscience.cdk.interfaces.IReaction reaction,
java.util.Map<org.openscience.cdk.interfaces.IAtom,IStereoAndConformation> chirality2DCDK,
java.util.Map<org.openscience.cdk.interfaces.IAtom,IStereoAndConformation> chirality2DChemaxon) |
java.util.List<StereoChange> |
compare(org.openscience.cdk.interfaces.IReaction reaction,
java.util.Map<org.openscience.cdk.interfaces.IAtom,IStereoAndConformation> chirality2DCDK,
java.util.Map<org.openscience.cdk.interfaces.IAtom,IStereoAndConformation> chirality2DChemaxon,
java.util.Map<org.openscience.cdk.interfaces.IAtom,IStereoAndConformation> chirality3DChemaxon) |
boolean |
isStereogenicChange(IStereoAndConformation a,
IStereoAndConformation b)
Returns type of stereo changes
|
public java.util.List<StereoChange> compare(org.openscience.cdk.interfaces.IReaction reaction, java.util.Map<org.openscience.cdk.interfaces.IAtom,IStereoAndConformation> chirality2DCDK, java.util.Map<org.openscience.cdk.interfaces.IAtom,IStereoAndConformation> chirality2DChemaxon, java.util.Map<org.openscience.cdk.interfaces.IAtom,IStereoAndConformation> chirality3DChemaxon)
reaction
- chirality2DCDK
- chirality2DChemaxon
- chirality3DChemaxon
- public java.util.List<StereoChange> compare(org.openscience.cdk.interfaces.IReaction reaction, java.util.Map<org.openscience.cdk.interfaces.IAtom,IStereoAndConformation> chirality2DCDK, java.util.Map<org.openscience.cdk.interfaces.IAtom,IStereoAndConformation> chirality2DChemaxon)
reaction
- chirality2DCDK
- chirality2DChemaxon
- public java.util.List<StereoChange> compare(org.openscience.cdk.interfaces.IReaction reaction, java.util.Map<org.openscience.cdk.interfaces.IAtom,IStereoAndConformation> chirality2DCDK)
reaction
- chirality2DCDK
- public boolean isStereogenicChange(IStereoAndConformation a, IStereoAndConformation b)
a
- b
-