Dragon5 Procedure

Dragon5

It is okay to use *.mol and *.hin, or any other format usable on Dragon, with no issues what so ever.

1. Open “Dragon5.exe,” exit out of the small windows that pup up.
2. Select “Calculate Descriptors” and then select all the “.mol2” files that you want to calculate. Use the ‘Ctrl’ button when selecting the files so all desired files can be selected.
3. Press the green check mark “OK” when all desired files are selected.
4. Choose the desired descriptors you want calculated for these molecule files. “X” means checked. Then press RUN.
5. Press Continue when the small window pops up.
6. A yellow window pops up and gives information about the calculations. If no errors are listed on the yellow window then exit out of it.
7. Select “Save Descriptors.”
8. Make sure “Constant Variables” & “Near-Constant Variables” are selected “x.” Select “Pair Correlation” and pick .95 or something around that number.
9. Press “Save” and save as “.txt” file.
10. Leave Dragon open for future use.
11. Find the file you saved and open with Notepad++. You can do this by finding the file and right clicking on the file. Select “Edit with Notepad++” to open it in Notepad++.
12. In Notepad++, select all the information and copy onto an EXCEL worksheet. If desired you can delete the first 2 rows of the information on Notepad++. It is recommended to write the number of descriptors. This will help you later. It is listed in the 2^nd row, 3^rd column.
13. Once all the information is saved onto Excel then exit out of the Notepad++ file.