Dragon5 Procedure: Difference between revisions
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Dragon5 | ====== Dragon5 ====== | ||
It is okay to use *.mol and *.hin, or any other format usable on Dragon, with no issues what so ever. | |||
# Open “Dragon5.exe,” exit out of the small windows that pup up. | # Open “Dragon5.exe,” exit out of the small windows that pup up. | ||
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# 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<sup>nd</sup> row, 3<sup>rd</sup> column. | # 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<sup>nd</sup> row, 3<sup>rd</sup> column. | ||
# Once all the information is saved onto Excel then exit out of the Notepad++ file. | # Once all the information is saved onto Excel then exit out of the Notepad++ file. | ||
Latest revision as of 21:02, 26 September 2022
Dragon5
It is okay to use *.mol and *.hin, or any other format usable on Dragon, with no issues what so ever.
- Open “Dragon5.exe,” exit out of the small windows that pup up.
- 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.
- Press the green check mark “OK” when all desired files are selected.
- Choose the desired descriptors you want calculated for these molecule files. “X” means checked. Then press RUN.
- Press Continue when the small window pops up.
- 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.
- Select “Save Descriptors.”
- Make sure “Constant Variables” & “Near-Constant Variables” are selected “x.” Select “Pair Correlation” and pick .95 or something around that number.
- Press “Save” and save as “.txt” file.
- Leave Dragon open for future use.
- 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++.
- 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 2nd row, 3rd column.
- Once all the information is saved onto Excel then exit out of the Notepad++ file.