Hi all, Is there a built-in python or scheme function to return the Ramachandran probability of a given residue?
I can't seem to find such a function but the data must be in there somewhere. I have written a couple of little jiffies to create copies of the active molecule colored by rotamer probability and "missing atoms" (see last two functions in linked script below - basically they assign rotamer score or missing atom factor to b-factor column and then color by B), which I find to be a useful guide during the later stages of building, and I would quite like to do the same for Ramachandran probability. I like having copies of the working molecule colored by the validation stats - it makes it easier to quickly identify problem regions comprised of residues that are nearby in space but not necessarily in sequence. I have hacked something together that sort of works, but if there was any possibility of including a proper implementation of the same (e.g. with dynamic updating of the relevant stats) in a future version of coot I think it would be a valuable feature. Script (contains a lot of junk, last two functions are the only ones relevant to this post): https://www.dropbox.com/s/0b4bebwxw0p9x0e/oli_custom.py?dl=0 Cheers, Oliver.