public class SMILES extends MoleculeNtn
desc
Constructor and Description |
---|
SMILES()
Create a SMILES notation object.
|
Modifier and Type | Method and Description |
---|---|
java.lang.String |
describe(Graph mol)
Create a string description of a molecule.
|
boolean |
isLine()
Whether this is a line notation (single line description).
|
static void |
main(java.lang.String[] args)
Main function for testing basic functionality.
|
Graph |
parse(java.io.Reader reader)
Parse the description of a molecule.
|
getHydros, getHydros, hasFixedTypes, setEdgeMgr, setNodeMgr, write
createNotation, getDelim, getEdgeMgr, getNodeMgr, mark, read, setReader, setTypeMgrs, unmark, unread
public SMILES()
public boolean isLine()
public Graph parse(java.io.Reader reader) throws java.io.IOException
public java.lang.String describe(Graph mol)
public static void main(java.lang.String[] args)
It is tried to parse the first argument as a SMILES description
of a molecule. If this is successful, the parsed molecule is
printed using the function describe()
.
args
- the command line arguments