On Thu, 16 Jan 2020 at 17:16, VARUN SHARMA <vvvvvvvvv@gmail.com> wrote:sir
I am learning to use crystal explorer by watching your videos on youtube. Now I am using crystal explorer 17.5, but I am not able to export files after completing the task, as there is no such option available. Please help me.
With Regards
Varun Sharma
HI VARUN,
I dont know whether you asked about finger print or HS, I am going to explain how to generate FP and save it as PNG. If it is HS I dont have an answer how to save the HS png file in crystal explorer 17.5 (CE).
1. Just after opening the file in *.cif (here we used Astricho Osuka Zinc hexaphyrin cif) file in CE, remove the fragments which ever not necessary for your calculation (its upto you what to select and not to select based on your study).
2. Select your needed atoms to generate HS
3. After selection, start generating HS by clicking specified tab
4. If the compound is not charged, then straight away go for HS. Give High (std)
5. If the compound posses any charge or you have to edit any thing, click on edit it in tonto
6. Proceed if there is no edits.
7. It will run for some time based on the size of your molecule.
8. Once generated analyze the HS by rotating it by movie tool bottom.
9. Find the red blue and white surfaces and corelate with your corresponding short contacts and do it based on your work.
10. For further study enable the surface transparancy for complete analysis, then it will be very clear to you about your interactions.
11. For generating the FP click the bellow finger print icon and generate your FP.
12. FP generated, this will also give your clear indication about your interactions present in the molecule.
13. Filter it by element for further detailed analysis, this will give you details about element wise contribution
14. Save each FP for further study.
https://onlinelibrary.wiley.com/doi/full/10.1002/ejic.201402008 ;
https://www.worldscientific.com/doi/abs/10.1142/S1088424616501017
--
With best regards...
Dr. Rahul Soman,
UGC-Kothari Postdoctoral Fellow,
School of Chemistry
School of Chemistry
University of Hyderabad,
Gachibowli, Hyderabad - 500046
India. Mob: +919544065446,
Gachibowli, Hyderabad - 500046
India. Mob: +919544065446,
