William Steele
William Steele
I've had a go at adding a fix for this but I hit a bit of a brick wall. ### My solution 1. Extract amino acid sequence string from pdbs...
I had another workaround for this. A bit hacky but it works; You derive your old id to new id mapping where the new numbers have a gap (here at...
Unfortunately not.. did you have a stab at it?
Yeah I wasted alot of time on this just trying to fix all the code that was broken. Thanks for the tip, will try pesto.
Hi orange2350. I havn't touched this repo in over a year. The code is full of bugs and very poorly written, I wouldn't trust any results that come out. The...
Weirdly they don't seem to have nearly the accuracy that is stated in the paper :/ The average ROC_AUC I got from running their script was ~0.62 not .80+. Have...
``` | lightdock3_setup.py 3x29_receptor_membrane.pdb 3x29_ligand.pdb --noxt --noh --membrane [lightdock3_setup] INFO: Ignoring OXT atoms [lightdock3_setup] INFO: Ignoring Hydrogen atoms [lightdock3_setup] INFO: Reading structure from 3x29_receptor_membrane.pdb PDB file... [pdb] WARNING: Possible problem:...
Yeah I removed the generated files and reran the setup and it seems to work OK. Thanks for looking at this. I understand that the membrane helps lightdock place initial...
Did you have a chance to check this?
No worries! If there is something I can do to help let me know.