Can CML draw 2-D molecular structures?
CML can hold 2-D molecular information in a variety of ways: • Connection tables • SMILES • 2-D coordinates It is up to the application program what use it makes of these. JUMBO is able to use the 2-D coordinates to draw diagrams, and a connectionTable to 2-D diagram tool is under way. Remember that JUMBO is not intended to duplicate systems which already exist.
CML can hold 2-D molecular information in a variety of ways: • Connection tables • SMILES • 2-D coordinates If 2-D coordinates are present then JME-CML, JChemPaint and JUMBO3 can draw the structure. JUMBO3-JS uses Javascript and stylesheets to render this in a browser. If 2-Coordinates are missing JUMBO3-J has a layout routine which does a reasonable job on smallish molecules but needs more work for larger ones!
