9.1. Integration with ChemDraw and Chem3D

Molecules created by drawing structural formulas in ChemDraw can be loaded into Winmostar via the following SMILES format or mol format.When importing 3D structures created by Chem3D, please use Gaussian input format from Chem3D to Winmostar, because the 3D structure and hydrogen atom information will be missing via SMILES or mol format.

9.1.1. Reading from ChemDraw in SMILES format

The operating procedure is as follows.

  1. After modeling the molecule in ChemDraw, click Edit ‣ Copy As ‣ SMILES.
  2. In Winmostar, click on file ‣ import ‣ SMILES and paste the string into the Enter SMILES field.
  3. Click the Import button to model the molecule in the main window.

9.1.2. Reading from ChemDraw in mol format

The operating procedure is as follows.

  1. After modeling the molecule in ChemDraw, click on File ‣ Save As and select the MDL MolFile format to save the file.
  2. Winmostar will automatically adjust the bond length and add hydrogen to the mol file because the mol file in ChemDraw does not contain hydrogen and the bond length is not appropriate.

9.1.3. Reading from Chem3D in Gaussian input file format

The operating procedure is as follows.

  1. After modeling the molecule in ChemDraw, click on File ‣ Save As and select the MDL MolFile format to save the file.
  2. Open the file you just saved in Winmostar and the molecules will be displayed in the main window. After that, set up your calculations from Configure of the solver you want to use.