Adding the Structural Formula
You can easily paste a ChemDraw picture, or drag it into an iNMR window. It may be more convenient, although a little more complicated, to import, instead, a MOL file (or any other recognized format) that describes the same structure.
If there is a standard installation of Open Babel on your computer (see below), the structure (MOL file) is imported in place of the picture. Open Babel can generate a MOL file from ChemDraw data, but not from image files!
Advantages of Importing a MOL File:
- When you import a structure into a document, iNMR extracts the elemental formula, the SMILES description and the molecular weight. On the Mac, this information is indexed by Spotlight, shown by the Finder command “Get Info” and can later be used to search for the spectrum.
- When you right-click the formula, a menu appears. It lets you modify the formula: you can show or hide the carbon and hydrogen atoms and the atom numbers (command: Colored Numbers); you can “Flatten” a three-dimensional structure so that all the atoms and bonds will be clearly visible.
- You can change the font.
- When you print the document or generate a picture, the resolution of the structure will always be the same as the resolution of the spectrum.
- If you know the definition of a MOL file, you can edit the atom labels.
- Using an external application, like TextEdit, you can recreate the MOL file or create a high-quality Quartz image from the note. In the first case, drag the note into a .txt document; in the second case, drag the note into an .rtf document (use copy & paste if you do not like drag & drop).
Integration with Open Babel
Open Babel is a suite of free command-line programs. Installing them is incredibly easy and we recommend that you do so. iNMR assumes a default installation (on the Mac either in /opt/homebrew/bin/ or in /usr/local/bin; on Windows in C:\Program Files) and calls Open Babel to perform some of the actions described on this page.
If you have installed Open Babel but do not want iNMR to use it (for example: you want to import a ChemDraw picture exactly as it appears inside ChemDraw) uncheck the command Edit > Call Open Babel.