ChemSketchProcedure: Difference between revisions
Jump to navigation
Jump to search
(Imported from text file) |
m (Revised formatting) |
||
| Line 1: | Line 1: | ||
__TOC__ | __TOC__ | ||
====== ChemSketch ====== | |||
Can convert SMILES to structure and structure to SMILES. | |||
# Open Chem Sketch and click out of the little popup windows by clicking the X on the top right of the small window. | # Open Chem Sketch and click out of the little popup windows by clicking the X on the top right of the small window. | ||
| Line 9: | Line 10: | ||
# Open a blank document on Excel. For the molecule created copy and paste the three things you generated. These three things will help keep your data organized. You may not need to refer to all three of these again but it is best to have them ready on hand as a precaution. You will use the “Name of Structure” for naming the files. ** Make sure you assign a number to each molecule. If you have 10 molecules just assign them numbers 1-10. Once again this will help with organizing your data. Organization is a big thing in this work! | # Open a blank document on Excel. For the molecule created copy and paste the three things you generated. These three things will help keep your data organized. You may not need to refer to all three of these again but it is best to have them ready on hand as a precaution. You will use the “Name of Structure” for naming the files. ** Make sure you assign a number to each molecule. If you have 10 molecules just assign them numbers 1-10. Once again this will help with organizing your data. Organization is a big thing in this work! | ||
# After the three things you generated are on Excel and you assigned the molecule a number. Then delete the names off of chem sketch. Keep the structure and save it as an “MDL Molfiles (*.mol).” The file name can be whatever but it is preferred to follow this format. “Assigned # Name of Structure” Example… “33 2-ethenyl-5-nitrofuran.mol” The “.mol” should be automatically added once you select “MDL molfiles (*.mol). | # After the three things you generated are on Excel and you assigned the molecule a number. Then delete the names off of chem sketch. Keep the structure and save it as an “MDL Molfiles (*.mol).” The file name can be whatever but it is preferred to follow this format. “Assigned # Name of Structure” Example… “33 2-ethenyl-5-nitrofuran.mol” The “.mol” should be automatically added once you select “MDL molfiles (*.mol). | ||
# Exit Chem Sketch. | # Exit Chem Sketch.<br /> | ||
<br /> | |||
Latest revision as of 21:00, 26 September 2022
ChemSketch
Can convert SMILES to structure and structure to SMILES.
- Open Chem Sketch and click out of the little popup windows by clicking the X on the top right of the small window.
- Draw the desired molecule in skeletal format.
- Once the desired molecule is drawn then go to “Tools” and click “Clean Structure.” This will make it easier for the other programs to read what you created.
- Next, go to “Tools” again and then “Generate.” You will have to generate the “Name of Structure,” “Smiles Notation,” and “InChi for Structure.”
- Open a blank document on Excel. For the molecule created copy and paste the three things you generated. These three things will help keep your data organized. You may not need to refer to all three of these again but it is best to have them ready on hand as a precaution. You will use the “Name of Structure” for naming the files. ** Make sure you assign a number to each molecule. If you have 10 molecules just assign them numbers 1-10. Once again this will help with organizing your data. Organization is a big thing in this work!
- After the three things you generated are on Excel and you assigned the molecule a number. Then delete the names off of chem sketch. Keep the structure and save it as an “MDL Molfiles (*.mol).” The file name can be whatever but it is preferred to follow this format. “Assigned # Name of Structure” Example… “33 2-ethenyl-5-nitrofuran.mol” The “.mol” should be automatically added once you select “MDL molfiles (*.mol).
- Exit Chem Sketch.