Skip to content

Commit

Permalink
[bugfix] ad4 map path
Browse files Browse the repository at this point in the history
  • Loading branch information
Hong-Rui Lin committed Apr 9, 2024
1 parent 32c0890 commit 9988cd0
Showing 1 changed file with 1 addition and 4 deletions.
5 changes: 1 addition & 4 deletions unidock_tools/src/unidock_tools/modules/docking/unidock.py
Original file line number Diff line number Diff line change
Expand Up @@ -4,11 +4,9 @@
import os
import shutil
import subprocess
import math

from unidock_tools.utils import randstr, make_tmp_dir, time_logger


class UniDockRunner:
def __init__(self,
receptor: Union[str, Path, os.PathLike],
Expand Down Expand Up @@ -44,7 +42,7 @@ def __init__(self,
size_z = min(size_z*2, 25)

if scoring.lower() == "ad4":
map_prefix = os.path.join(self.workdir, 'receptor_grids','protein_conf_0', 'protein.maps.fld')
map_prefix = os.path.join(self.workdir, 'receptor_grids', 'protein_conf_0', 'protein')
cmd += ["--maps", str(map_prefix)]
else:
cmd += ["--receptor", str(receptor)]
Expand Down Expand Up @@ -141,7 +139,6 @@ def read_score_txt(txt_file: Union[str, bytes, os.PathLike]) -> Dict[str, float]
def clean_workdir(self):
shutil.rmtree(self.workdir, ignore_errors=True)


@time_logger
def run_unidock(
receptor: Path,
Expand Down

0 comments on commit 9988cd0

Please sign in to comment.