Package moss
Class Ctab
java.lang.Object
moss.Notation
moss.MoleculeNtn
moss.Ctab
- All Implemented Interfaces:
Serializable
Class for the connection table notation (Ctab, Elsevier MDL).
- Since:
- 2007.02.21
- See Also:
-
Field Summary
Fields inherited from class moss.MoleculeNtn
desc
-
Constructor Summary
Constructors -
Method Summary
Modifier and TypeMethodDescriptionCreate a description of a given molecule.boolean
isLine()
Whether this is a line notation (single line description).static void
Main function for testing basic functionality.Parse the description of a molecule.Methods inherited from class moss.MoleculeNtn
getHydros, getHydros, hasFixedTypes, setEdgeMgr, setNodeMgr, write
Methods inherited from class moss.Notation
createNotation, getDelim, getEdgeMgr, getNodeMgr, mark, read, setReader, setTypeMgrs, unmark, unread
-
Constructor Details
-
Ctab
public Ctab()Create a connection table notation.- Since:
- 2007.02.21 (Christian Borgelt)
-
-
Method Details
-
isLine
public boolean isLine()Whether this is a line notation (single line description). -
parse
Parse the description of a molecule.- Specified by:
parse
in classNotation
- Parameters:
reader
- the reader to read from- Returns:
- the parsed molecule
- Throws:
IOException
- if a parse error or an i/o error occurs- Since:
- 2007.02.21 (Christian Borgelt)
-
describe
Create a description of a given molecule. -
main
Main function for testing basic functionality.It is tried to parse the contents of the file given by the first argument as a connection table (Ctab) description of a molecule. If this is successful, the parsed molecule is printed using the function
describe()
.- Parameters:
args
- the command line arguments- Since:
- 2007.02.21 (Christian Borgelt)
-