Re: [COOT] Linking two sidechains with a double bond and refining

2023-08-01 Thread David Dranow
Hi Joel, That's a great idea! I've considerd it, and technically it would work as you suggest to refine correctly. However, that would look like more carbons come from one of the two precursor molecules than the other, which chemically would be wrong. I really want to avoid giving the

Re: [COOT] Linking two sidechains with a double bond and refining

2023-08-01 Thread David Briggs
Hi David, Rob Nicholls gave a talk about AceDrg and link generation at a CCP4 SW a few years ago.. https://www.youtube.com/watch?v=p4oTJ0bjD3M I think this will contain the answers you are looking for. Cheers, David -- Dr David C. Briggs CSci MRSB (he/him) Principal Laboratory Research