I use IgFold to predict the VH structure of antibodies, and here is my code:
import pandas as pd
from igfold import IgFoldRunner
from Bio.PDB.PDBExceptions import PDBConstructionException
def get_igfold_structure(inputpath):
data = pd.read_csv(inputpath,header=None,index_col=0)
sequences = list(data.iloc[:,0])
igfold = IgFoldRunner()
i = 1
for seq,i in zip(sequences,range(1,len(sequences))):
seq = {str(i):seq}
outputpath = "feature/igfold_structure/trastuzumab_VH/VH_igfold_" + str(i) + ".pdb"
igfold.fold(
outputpath, # Output PDB file
sequences=seq, # Nanobody sequence
do_refine=False, # Refine the antibody structure with PyRosetta
use_openmm=True, # Use OpenMM for refinement
do_renum=False, # Renumber predicted antibody structure (Chothia)
)
i = i+1
inputpath = "data/trastuzumab_VH/seqs2.csv"
get_igfold_structure(inputpath)
I want to use the for loop to generate multiple VH PDB files at once, but when the loop reaches the 10th time, an error is reported: Bio. PDB. PDBExceptions. PDBConstructionException: Invalid or missing coordinate (s) at line 1.
And the PDB file generated for the 10th time does not have "TER" or the last column of atomic symbols compared to the previous PDB file. As shown in the following figure:
I use IgFold to predict the VH structure of antibodies, and here is my code:
I want to use the for loop to generate multiple VH PDB files at once, but when the loop reaches the 10th time, an error is reported: Bio. PDB. PDBExceptions. PDBConstructionException: Invalid or missing coordinate (s) at line 1. And the PDB file generated for the 10th time does not have "TER" or the last column of atomic symbols compared to the previous PDB file. As shown in the following figure: