Traceback (most recent call last):
  File "/home/gayatrir/miniconda3/lib/python3.10/multiprocessing/pool.py", line 125, in worker
    result = (True, func(*args, **kwds))
  File "/home/gayatrir/miniconda3/lib/python3.10/multiprocessing/pool.py", line 48, in mapstar
    return list(map(*args))
  File "/mnt/home2/gayatrir/deeprank-core/deeprankcore/query.py", line 244, in _process_one_query
    graph = query.build(feature_modules)
  File "/mnt/home2/gayatrir/deeprank-core/deeprankcore/query.py", line 609, in build
    feature_module.add_features(self._pdb_path, graph, variant)
  File "/mnt/home2/gayatrir/deeprank-core/deeprankcore/features/conservation.py", line 29, in add_features
    pssm_row = residue.get_pssm()
  File "/mnt/home2/gayatrir/deeprank-core/deeprankcore/molstruct/residue.py", line 54, in get_pssm
    raise FileNotFoundError(f'No pssm file found for Chain {self._chain}.')
FileNotFoundError: No pssm file found for Chain pdb2g98 B

from deeprankcore.query import QueryCollection, SingleResidueVariantAtomicQuery
from deeprankcore.features import components, conservation, contact, surfacearea
from deeprankcore.utils.grid import GridSettings, MapMethod
from deeprankcore.domain.aminoacidlist import (arginine, cysteine)
from deeprankcore.domain import targetstorage as targets

queries.add(SingleResidueVariantAtomicQuery(
    pdb_path = "/home/gayatrir/DATA/pdb/pdb2g98.ent",
    chain_id = "A",
    residue_number = 14,
    insertion_code = None,
    wildtype_amino_acid = arginine,
    variant_amino_acid = cysteine,
    pssm_paths = {"A": "/mnt/csb/DeepRank-Mut-DATA/pssm_update/2g98.A.pdb.pssm"},
    targets={targets.BINARY: 1},
    radius= 10.0,
    distance_cutoff= 4.5,
    ))

feature_modules = [components, conservation, contact, surfacearea]

hdf5_paths = queries.process(
    "/home/gayatrir/coretrain.hdf5",
    feature_modules = feature_modules,
    grid_settings = GridSettings(
        points_counts = [20, 20, 20],
        sizes = [1.0, 1.0, 1.0]),
    grid_map_method = MapMethod.GAUSSIAN)