Modifier and Type | Field and Description |
---|---|
static int |
BENZENE_RING |
static int |
FURAN_RING |
static int |
PYRIDINE_RING |
static int |
PYRIMIDINE_RING |
static int |
PYROLE_RING |
static int |
THIOPHENE_RING |
Constructor and Description |
---|
AtomTypeTools()
Constructor for the MMFF94AtomTypeMatcher object.
|
Modifier and Type | Method and Description |
---|---|
IRingSet |
assignAtomTypePropertiesToAtom(IAtomContainer molecule) |
IRingSet |
assignAtomTypePropertiesToAtom(IAtomContainer molecule,
boolean aromaticity)
Method assigns certain properties to an atom.
|
public static final int PYROLE_RING
public static final int FURAN_RING
public static final int THIOPHENE_RING
public static final int PYRIDINE_RING
public static final int PYRIMIDINE_RING
public static final int BENZENE_RING
public AtomTypeTools()
public IRingSet assignAtomTypePropertiesToAtom(IAtomContainer molecule) throws Exception
Exception
public IRingSet assignAtomTypePropertiesToAtom(IAtomContainer molecule, boolean aromaticity) throws Exception
aromaticity
- boolean true/false true if aromaticity should be calculatedException
- Description of the ExceptionCopyright © 2017. All Rights Reserved.