Dear Marian,
How do you know that it’s still a double bond? Is it due to the way that it’s
displayed in Coot, or based on the interatomic distances after refinement?
Could you have a look in the AceDRG link dictionary (.cif) and confirm the
order of the bond? Search for a “_chem_mod_bond” loop
Dear all,
I'm having an issue running AceDRG for making a covalent link between a
compound (with a double bond) and a target His (linking atom NE2).
I am running the program in ccp4i2 (ccp4-7.1.018). I have, of course, include
the .cif file of the compound (obtained from SMILE using eLBOW)
