Hi,
I am trying to match PDB records with results from dimplot.
I have managed to create a dictionary : pdb[chain][residue][residue_no]
Now I have some data in folders for each PDB, I am interested in parsing a particular file whose contents are shown below: for eg
pdb1aut: chains L and C
Hydrogen bonds Non-bonded
Interacting residues M-M S-S M-S contacts
------------------------------ --- --- --- -----
Residues: [HIS 107 L] -> [PHE 208 C] 0 0 0 2
Residues: [PRO 144 L] -> [TRP 207 C] 0 0 0 1
Residues: [GLY 142 L] -> [TRP 207 C] 1 0 0 3
Now I want to match the residue details from dic created above and make: pdb[chain][residue][residue_no][M-M][S-S][M-S][non-bonded contacts]
i also need to count the number of such interactions for eg: TRP 207 C comes in line 2 and 3 both, so I need to add number of M-M interactions etc.
I still havenot written a code and I cant do anything complicated since I am a newbie in python.
One thing that would be nice is to show us your code so far. Making a dictionary that is nested that far is also a bad idea. It may be a better idea to build a class to hold the information for each residue.