1. firstly, we need to create the conformation of our target molecule.
mercury>CSD-materials>conformer generation
2. secondly, need to design cocrystal:
mercury>CSD-materials>cocrystal design> screen by complementarity
3. we need to rank cocrystal in Python(go to prompt commander as administrator) run multicomponent hydrogen propensity to get the results.
my question is that: if there was no CIF file for our compound and we make experimentally by single crystallography and give the data, does it work to make cocrystal design?
2- I am pretty sure that if our compound does not create conformation, this above steps did not work and all results for cocrystal design are 100 or 0. do you agree?
3-if I want to add another conformer (that there is no data on CCDC) how can I add to cocrystal design? can I draw molecule and save as as MOL2. file does it work?
I really appreciate your help.
thanks
"my question is that: if there was no CIF file for our compound and we make experimentally by single crystallography and give the data, does it work to make cocrystal design?"
It is not clear if you have determined the crystal structure of your compound by SC-XRD. If yes, you will then have the CIF file.
MOL2 files can be used - Mercury User Guide from pag.379 (https://www.ccdc.cam.ac.uk/media/Documentation/ADC504EF-C559-4AE0-85A8-25348A94591B/Mercury2022_3_UserGuide.pdf)
Hope this helps
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