public class CDKInChI
extends java.lang.Object
Modifier and Type | Field and Description |
---|---|
static java.lang.String[] |
metals |
protected org.openscience.cdk.interfaces.IAtomContainer |
molecule |
static java.lang.String |
R_Group_replacement_String |
Constructor and Description |
---|
CDKInChI()
Creates a new instance of CDKInChI
|
Modifier and Type | Method and Description |
---|---|
java.lang.String |
getAuxinfo() |
java.lang.String |
getInChI(org.openscience.cdk.interfaces.IAtomContainer mol) |
java.lang.String |
getInChI(org.openscience.cdk.interfaces.IAtomContainer mol,
java.util.List<net.sf.jniinchi.INCHI_OPTION> options) |
java.lang.String |
getInChI(org.openscience.cdk.interfaces.IAtomContainer mol,
java.lang.String options) |
public static final java.lang.String R_Group_replacement_String
public static final java.lang.String[] metals
protected org.openscience.cdk.interfaces.IAtomContainer molecule
public CDKInChI() throws org.openscience.cdk.exception.CDKException
org.openscience.cdk.exception.CDKException
public java.lang.String getInChI(org.openscience.cdk.interfaces.IAtomContainer mol) throws org.openscience.cdk.exception.CDKException
mol
- org.openscience.cdk.exception.CDKException
public java.lang.String getInChI(org.openscience.cdk.interfaces.IAtomContainer mol, java.lang.String options) throws org.openscience.cdk.exception.CDKException
mol
- options
- org.openscience.cdk.exception.CDKException
public java.lang.String getInChI(org.openscience.cdk.interfaces.IAtomContainer mol, java.util.List<net.sf.jniinchi.INCHI_OPTION> options) throws org.openscience.cdk.exception.CDKException
mol
- options
- org.openscience.cdk.exception.CDKException
public java.lang.String getAuxinfo()