# Copyright 2021 DeepMind Technologies Limited # # Licensed under the Apache License, Version 2.0 (the "License"); # you may not use this file except in compliance with the License. # You may obtain a copy of the License at # # http://www.apache.org/licenses/LICENSE-2.0 # # Unless required by applicable law or agreed to in writing, software # distributed under the License is distributed on an "AS IS" BASIS, # WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. # See the License for the specific language governing permissions and # limitations under the License. """Library to run HHsearch from Python.""" import glob import os import subprocess from typing import Sequence from absl import logging from unifold.msa import parsers from . import utils class HHSearch: """Python wrapper of the HHsearch binary.""" def __init__( self, *, binary_path: str, databases: Sequence[str], maxseq: int = 1_000_000 ): """Initializes the Python HHsearch wrapper. Args: binary_path: The path to the HHsearch executable. databases: A sequence of HHsearch database paths. This should be the common prefix for the database files (i.e. up to but not including _hhm.ffindex etc.) maxseq: The maximum number of rows in an input alignment. Note that this parameter is only supported in HHBlits version 3.1 and higher. Raises: RuntimeError: If HHsearch binary not found within the path. """ self.binary_path = binary_path self.databases = databases self.maxseq = maxseq for database_path in self.databases: if not glob.glob(database_path + "_*"): logging.error("Could not find HHsearch database %s", database_path) raise ValueError(f"Could not find HHsearch database {database_path}") @property def output_format(self) -> str: return "hhr" @property def input_format(self) -> str: return "a3m" def query(self, a3m: str) -> str: """Queries the database using HHsearch using a given a3m.""" with utils.tmpdir_manager() as query_tmp_dir: input_path = os.path.join(query_tmp_dir, "query.a3m") hhr_path = os.path.join(query_tmp_dir, "output.hhr") with open(input_path, "w") as f: f.write(a3m) db_cmd = [] for db_path in self.databases: db_cmd.append("-d") db_cmd.append(db_path) cmd = [ self.binary_path, "-i", input_path, "-o", hhr_path, "-maxseq", str(self.maxseq), ] + db_cmd logging.info('Launching subprocess "%s"', " ".join(cmd)) process = subprocess.Popen( cmd, stdout=subprocess.PIPE, stderr=subprocess.PIPE ) with utils.timing("HHsearch query"): stdout, stderr = process.communicate() retcode = process.wait() if retcode: # Stderr is truncated to prevent proto size errors in Beam. raise RuntimeError( "HHSearch failed:\nstdout:\n%s\n\nstderr:\n%s\n" % (stdout.decode("utf-8"), stderr[:100_000].decode("utf-8")) ) with open(hhr_path) as f: hhr = f.read() return hhr def get_template_hits( self, output_string: str, input_sequence: str ) -> Sequence[parsers.TemplateHit]: """Gets parsed template hits from the raw string output by the tool.""" del input_sequence # Used by hmmseach but not needed for hhsearch. return parsers.parse_hhr(output_string)