[ Load | Smiles ]

Chemical structures can be read into ICM from MOL/MOL2, SMILES, and SDF files OR you can construct your own structures by drawing them in the ICM molecular editor.

11.1.1 Loading Chemical Structures

Chemical structures from pre-existing molecular files such as MOL, MOL2 or SDF can be read into ICM by:

• Select File/Open and the window as shown below will be displayed.
• Select the chemical structure file you wish to open: MOL, MOL2 or SDF
• Once selected the file will be displayed as a chemical table (See ICM molecular tables section).

11.1.2 Chemical Smiles

If you know the chemical smiles string for the compound you can build it by:

• Select File/New.
• Click the Compound tab at the top of the window.
• Enter a name for the compound.
• Type in the Smiles String in the Smiles String data entry box. Remember to delete the previous string.
• Check the boxes Display Molecule Delete Other Objects according to your preference.
• Click the OK button.

Smiles can be read from a text file into a chemical table by:

• File/Open and select Files of type: Smiles format

Smiles can be read directly into the ICM Molecular Editor:

• Open the ICM Molecular Editor window.
• Select Edit/Add Smiles