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