diff --git a/Snakefile b/Snakefile index 13389899..21527417 100644 --- a/Snakefile +++ b/Snakefile @@ -1,6 +1,5 @@ configfile: "config.yaml" - include: "src/snakefiles/datacollect.snakefile" include: "src/snakefiles/anatomy.snakefile" include: "src/snakefiles/cell_line.snakefile" @@ -20,13 +19,15 @@ include: "src/snakefiles/duckdb.snakefile" include: "src/snakefiles/reports.snakefile" include: "src/snakefiles/exports.snakefile" +# Some general imports. +import shutil +from src.snakefiles.util import write_done # Some global settings. import os os.environ["TMPDIR"] = config["tmp_directory"] - # Top-level rules. rule all: input: @@ -41,10 +42,14 @@ rule all: # Build all the exports. config["output_directory"] + "/kgx/done", config["output_directory"] + "/sapbert-training-data/done", + # Store the config.yaml file used to produce the output. + config_file = "config.yaml", output: x=config["output_directory"] + "/reports/all_done", - shell: - "echo 'done' >> {output.x}" + output_config_file=config["output_directory"] + "/config.yaml", + run: + shutil.copyfile(input.config_file, output.output_config_file) + write_done(output.x) rule all_outputs: @@ -65,8 +70,8 @@ rule all_outputs: config["output_directory"] + "/reports/publications_done", output: x=config["output_directory"] + "/reports/outputs_done", - shell: - "echo 'done' >> {output.x}" + run: + write_done(output.x) rule clean_compendia: diff --git a/config.yaml b/config.yaml index c839ad5b..ce673130 100644 --- a/config.yaml +++ b/config.yaml @@ -16,6 +16,13 @@ intermediate_directory: babel_outputs/intermediate output_directory: babel_outputs tmp_directory: babel_downloads/tmp +# +# SHARED +# + +# DuckDB settings for use in all DuckDB connections: +duckdb_config: {} + # # UMLS # @@ -413,7 +420,5 @@ ensembl_datasets_to_skip: - otshawytscha_gene_ensembl - aocellaris_gene_ensembl -duckdb_config: {} - demote_labels_longer_than: 25 diff --git a/pyproject.toml b/pyproject.toml index 7e897bd0..e5daef09 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -4,7 +4,7 @@ version = "1.14" description = "Babel creates cliques of equivalent identifiers across many biomedical vocabularies. " readme = "README.md" license = "MIT" -requires-python = ">=3.11" +requires-python = ">=3.11,<3.14" dependencies = [ "apybiomart", "beautifulsoup4>=4.14.2", @@ -28,6 +28,7 @@ dependencies = [ "pyyaml>=6.0.3", "requests>=2.32.5", "snakemake>=9.13.3", + "snakemake-executor-plugin-slurm>=1.9.2", "sparqlwrapper>=2.0.0", "wheel>=0.45.1", "xmltodict>=1.0.2", diff --git a/slurm/config.yaml b/slurm/config.yaml new file mode 100644 index 00000000..fa198676 --- /dev/null +++ b/slurm/config.yaml @@ -0,0 +1,37 @@ +# This is a Snakemake profile (https://snakemake.readthedocs.io/en/stable/executing/cli.html#profiles) that provides +# configuration options that should be applied when Snakemake is run on the RENCI Hatteras cluster using SLURM. +# +# To use this profile, run: +# $ snakemake --profile slurm +# +executor: slurm +jobs: 50 # maximum number of parallel cluster jobs +latency-wait: 60 # seconds +slurm-delete-logfiles-older-than: 0 # Don't delete log files automatically. +rerun-incomplete: true # Re-run any jobs that failed with an incomplete status previously. +keep-going: true # Keep going with independent jobs if a job fails. + +# Wrap Python execution with `time -v` to report on memory usage for each rule. +python: + executable: "/usr/bin/time -v python" + log_stderr: true + +# Set up Hatteras partitions as per https://renci.atlassian.net/wiki/spaces/RENCI/pages/254443570/Cluster+Info#Hardware-Information +partitions: + batch: + max_mem_mb: 191000 # 191 GB + largemem: + max_mem_mb: 1530329 # 1.5 TB + +# Default resource settings for all rules +default-resources: + mem: 64G + runtime: 120 # minutes + cpus_per_task: 4 + +# Set up the Slurm efficiency report. +slurm-efficiency-report: True +slurm-efficiency-report-path: babel_outputs/reports/slurm/slurm_efficiency_report.csv + +# Write Slurm logs into a `logs/` directory so we can look at them later. +slurm-logdir: babel_outputs/logs diff --git a/slurm/job/run_babel_mutiple_nodes.job b/slurm/job/run_babel_mutiple_nodes.job new file mode 100644 index 00000000..e3e14e51 --- /dev/null +++ b/slurm/job/run_babel_mutiple_nodes.job @@ -0,0 +1,24 @@ +#!/bin/bash -l +#SBATCH --job-name=babel-test-cluster +#SBATCH --output=babel-test-cluster.out +#SBATCH --time=1:00:00 +#SBATCH --mem=2G +#SBATCH -n 1 + +source ~/.bashrc +conda activate babel + +# Go to Babel project directory +cd /projects/babel/babel-ht-test/Babel + +export UMLS_API_KEY="YOUR UMLS API KEY" +export PYTHONPATH=. + +# Build anatomy related compendia in a distributed fashion as defined in slurm/config.yaml profile +# Note that since Snakemake supports slurm executor plugin natively, submitting this as a SLURM batch +# job is not recommended since that will create an outer SLURM job running Snakemake which then +# submits innter SLURM jobs for workflow rules as specified in the profile. The recommended way +# is to run this directly on the login or head node. However, it might not be a good thing to have +# a long-running process on login/head nodes. So a good compromise is to still use the sbatch wrapper +# to submit the snakemake job but request minimal resources for the outer job as shown in this job script. +snakemake --profile slurm anatomy diff --git a/slurm/job/run_babel_one_node.job b/slurm/job/run_babel_one_node.job new file mode 100644 index 00000000..12060d40 --- /dev/null +++ b/slurm/job/run_babel_one_node.job @@ -0,0 +1,18 @@ +#!/bin/bash -l +#SBATCH --job-name=babel-test-local +#SBATCH --output=babel-test-local.out +#SBATCH --time=5:00:00 +#SBATCH --mem=256G +#SBATCH -n 1 + +source ~/.bashrc +conda activate babel + +# Go to Babel project directory +cd /projects/babel/babel-ht-test/Babel_standalone + +export UMLS_API_KEY="YOUR UMLS API KEY" +export PYTHONPATH=. + +# Build anatomy related compendia locally using 1 core +snakemake --cores 4 anatomy --rerun-incomplete --latency-wait 60 diff --git a/slurm/run-babel-on-slurm.sh b/slurm/run-babel-on-slurm.sh new file mode 100755 index 00000000..db18af52 --- /dev/null +++ b/slurm/run-babel-on-slurm.sh @@ -0,0 +1,30 @@ +#!/bin/bash + +sbatch < MAX_DOWNLOAD_ERROR: + raise RuntimeError(f"Could not download and verify {download_url}: more than {MAX_DOWNLOAD_ERROR} attempts.") + logger.info(f"Downloading {dl_file_name} using urllib, attempt {download_attempt}...") + + with open(dl_file_name, "wb") as compressed_file: + # while there is data + while True: + # read a block of data + data = handle.read(1024) + + # fif nothing read about + if len(data) == 0: + break + + # write out the data to the output file + compressed_file.write(data) + + if decompress: + out_file_name = dl_file_name[:-3] + + # create the output text file + with open(out_file_name, "w") as output_file: + # open the compressed file + with gzip.open(dl_file_name, "rt") as compressed_file: + for line in compressed_file: + # write the data to the output file + output_file.write(line) + + # remove the compressed file + os.remove(dl_file_name) + + download_verified = True + else: + out_file_name = dl_file_name + + # Do we need to verify this gzip file? + download_verified = True + if verify_gzip: + # Is it blank/very small? If so, we immediately fail verification. + file_size = os.path.getsize(out_file_name) + if file_size < 1024: + logger.warning(f"Downloaded Gzip file {out_file_name} is too small ({file_size} bytes), skipping verification.") + download_verified = False + continue + + # To verify a Gzip file, we need to read it entirely. + try: + with gzip.open(out_file_name, "rb") as f: + for _ in iter(lambda: f.read(1024 * 1024), b""): + pass + download_verified = True + except Exception as e: + logger.warning(f"Error while verifying downloaded Gzip file {out_file_name}: {e}") + download_verified = False # return the filename to the caller return out_file_name diff --git a/src/cluster_config.yml b/src/cluster_config.yml deleted file mode 100644 index 6ae6c37c..00000000 --- a/src/cluster_config.yml +++ /dev/null @@ -1,7 +0,0 @@ -# cluster_config.yml - cluster configuration -__default__: - time: 08:00:00 # time limit for each job - cores: 1 - chdir: /home/bizon/Projects/Babel - output: logs/babel-%j.out - error: logs/babel-%j.err \ No newline at end of file diff --git a/src/createcompendia/diseasephenotype.py b/src/createcompendia/diseasephenotype.py index 035fa697..e5aaa661 100644 --- a/src/createcompendia/diseasephenotype.py +++ b/src/createcompendia/diseasephenotype.py @@ -32,12 +32,12 @@ def write_mondo_ids(outfile): write_obo_ids([(disease_id, DISEASE), (disease_sus_id, DISEASE)], outfile) -def write_efo_ids(outfile): +def write_efo_ids(owlfile, outfile): disease_id = "EFO:0000408" phenotype_id = "EFO:0000651" measurement_id = "EFO:0001444" efos = [(disease_id, DISEASE), (phenotype_id, PHENOTYPIC_FEATURE), (measurement_id, PHENOTYPIC_FEATURE)] - efo.make_ids(efos, outfile) + efo.make_ids(efos, owlfile, outfile) def write_hp_ids(outfile): @@ -171,8 +171,8 @@ def build_disease_obo_relationships(outdir, metadata_yamls): ) -def build_disease_efo_relationships(idfile, outfile, metadata_yaml): - efo.make_concords(idfile, outfile, provenance_metadata=metadata_yaml) +def build_disease_efo_relationships(owlfile, idfile, outfile, metadata_yaml): + efo.make_concords(owlfile, idfile, outfile, provenance_metadata=metadata_yaml) def build_disease_umls_relationships(mrconso, idfile, outfile, omimfile, ncitfile, metadata_yaml): diff --git a/src/datahandlers/efo.py b/src/datahandlers/efo.py index ed1f000f..808d8a93 100644 --- a/src/datahandlers/efo.py +++ b/src/datahandlers/efo.py @@ -18,7 +18,7 @@ def pull_efo(): class EFOgraph: """Load the mesh rdf file for querying""" - def __init__(self): + def __init__(self, efo_owl_file_path): """There is a problem with enzyme.rdf. As pulled from expasy, it includes this: @@ -26,17 +26,15 @@ def __init__(self): That about='' really makes pyoxigraph annoyed. So we have to give it a base_iri on load, then its ok""" - ifname = make_local_name("efo.owl", subpath="EFO") from datetime import datetime as dt - print("loading EFO") + logger.info(f"Loading EFO from {efo_owl_file_path}.") start = dt.now() self.m = pyoxigraph.Store() - with open(ifname, "rb") as inf: + with open(efo_owl_file_path, "r") as inf: self.m.bulk_load(input=inf, format=pyoxigraph.RdfFormat.RDF_XML, base_iri="http://example.org/") end = dt.now() - print("loading complete") - print(f"took {end - start}") + logger.info(f"EFO loading complete in {end - start}.") def pull_EFO_labels_and_synonyms(self, lname, sname): with open(lname, "w") as labelfile, open(sname, "w") as synfile: @@ -112,7 +110,7 @@ def get_exacts(self, iri, outfile): try: otherid = Text.opt_to_curie(other[1:-1]) except ValueError as verr: - print(f"Could not translate {other[1:-1]} into a CURIE, will be used as-is: {verr}") + logger.error(f"Could not translate {other[1:-1]} into a CURIE, will be used as-is: {verr}") otherid = other[1:-1] if otherid.upper().startswith(ORPHANET.upper()): @@ -157,19 +155,19 @@ def get_xrefs(self, iri, outfile): logging.warning(f"Skipping xref '{other_without_brackets}' in EFOgraph.get_xrefs({iri}): " + "not a valid CURIE") -def make_labels(labelfile, synfile): - m = EFOgraph() +def make_labels(owlfile, labelfile, synfile): + m = EFOgraph(owlfile) m.pull_EFO_labels_and_synonyms(labelfile, synfile) -def make_ids(roots, idfname): - m = EFOgraph() +def make_ids(roots, owlfile, idfname): + m = EFOgraph(owlfile) m.pull_EFO_ids(roots, idfname) -def make_concords(idfilename, outfilename, provenance_metadata=None): +def make_concords(owlfile, idfilename, outfilename, provenance_metadata=None): """Given a list of identifiers, find out all of the equivalent identifiers from the owl""" - m = EFOgraph() + m = EFOgraph(owlfile) with open(idfilename, "r") as inf, open(outfilename, "w") as concfile: for line in inf: efo_id = line.split("\t")[0] diff --git a/src/datahandlers/ensembl.py b/src/datahandlers/ensembl.py index c3294847..8f8606d3 100644 --- a/src/datahandlers/ensembl.py +++ b/src/datahandlers/ensembl.py @@ -9,7 +9,7 @@ # error from BioMart: Too many attributes selected for External References # This is the real MAX minus one: for every batch, we'll query the ensembl_gene_id so that we can # put the batches back together again afterward. -BIOMART_MAX_ATTRIBUTE_COUNT = 8 +BIOMART_MAX_ATTRIBUTE_COUNT = 6 # Note that Ensembl doesn't seem to assign its own labels or synonyms to its gene identifiers. It appears that diff --git a/src/datahandlers/unichem.py b/src/datahandlers/unichem.py index 00ca5e95..3680fed8 100644 --- a/src/datahandlers/unichem.py +++ b/src/datahandlers/unichem.py @@ -1,6 +1,6 @@ import gzip -from src.babel_utils import pull_via_urllib +from src.babel_utils import pull_via_urllib, pull_via_wget from src.prefixes import CHEMBLCOMPOUND, DRUGCENTRAL, DRUGBANK, GTOPDB, KEGGCOMPOUND, CHEBI, UNII, HMDB, PUBCHEMCOMPOUND # global for this file @@ -19,8 +19,8 @@ def pull_unichem(): """Download UniChem files.""" - pull_via_urllib("http://ftp.ebi.ac.uk/pub/databases/chembl/UniChem/data/table_dumps/", "structure.tsv.gz", decompress=False, subpath="UNICHEM") - pull_via_urllib("http://ftp.ebi.ac.uk/pub/databases/chembl/UniChem/data/table_dumps/", "reference.tsv.gz", decompress=False, subpath="UNICHEM") + pull_via_urllib("http://ftp.ebi.ac.uk/pub/databases/chembl/UniChem/data/table_dumps/", "structure.tsv.gz", decompress=False, subpath="UNICHEM", verify_gzip=True) + pull_via_urllib("http://ftp.ebi.ac.uk/pub/databases/chembl/UniChem/data/table_dumps/", "reference.tsv.gz", decompress=False, subpath="UNICHEM", verify_gzip=True) def filter_unichem(ref_file, ref_filtered): diff --git a/src/exporters/duckdb_exporters.py b/src/exporters/duckdb_exporters.py index 21692cd6..b466d0f1 100644 --- a/src/exporters/duckdb_exporters.py +++ b/src/exporters/duckdb_exporters.py @@ -1,22 +1,45 @@ # The DuckDB exporter can be used to export particular intermediate files into the # in-process database engine DuckDB (https://duckdb.org) for future querying. import os.path +import tempfile import duckdb -from src.util import get_config +from src.util import get_config, get_logger +logger = get_logger(__name__) -def setup_duckdb(duckdb_filename): +# Some configuration items for controlling loads. +MIN_FILE_SIZE_FOR_SPLITTING_LOAD = 44_000_000_000 +CHUNK_LINE_SIZE = 60_000_000 + +def setup_duckdb(duckdb_filename, duckdb_config=None): """ Set up a DuckDB instance using the settings in the config. :return: The DuckDB instance to be used. """ - db = duckdb.connect(duckdb_filename, config=get_config().get("duckdb_config", {})) + if not duckdb_config: + duckdb_config = {} + + # We want to use (1) the global duckdb_config, then (2) the duckdb_config passed to this function. + complete_duckdb_config = {**get_config().get("duckdb_config", {}), **duckdb_config} + db = duckdb.connect(duckdb_filename, config=complete_duckdb_config) + + # Apply some Babel-wide settings to DuckDB. + config = get_config() + if 'tmp_directory' in config: + db.execute(f"SET temp_directory = '{config['tmp_directory']}'") + db.execute("SET max_temp_directory_size = '500GB';") - # Turn on a progress bar. - db.sql("PRAGMA enable_progress_bar=true") + # We need to set local settings after the connection has been opened. + db.execute("SET enable_progress_bar=true") + + # Display all the settings. + settings = db.sql("SELECT * FROM duckdb_settings()") + logger.info("DuckDB connected with the following settings:") + for row in settings.fetchall(): + logger.info(f" - {row[0]}: {row[1]}") return db @@ -45,45 +68,99 @@ def export_compendia_to_parquet(compendium_filename, clique_parquet_filename, du node_parquet_filename = os.path.join(parquet_dir, "Node.parquet") with setup_duckdb(duckdb_filename) as db: - # Step 1. Load the entire synonyms file. - compendium_jsonl = db.read_json(compendium_filename, format="newline_delimited") - - # TODO: add props + # Step 1. Create a Nodes table with all the nodes from this file. + db.sql("""CREATE TABLE Node (curie STRING, label STRING, label_lc STRING, description STRING[], taxa STRING[])""") + + compendium_filesize = os.path.getsize(compendium_filename) + if compendium_filesize < MIN_FILE_SIZE_FOR_SPLITTING_LOAD: + # This seems to be around the threshold where 500G is inadequate on Hatteras. So let's try splitting it. + logger.info(f"Loading {compendium_filename} into DuckDB (size {compendium_filesize}) in a single direct ingest.") + db.execute("""INSERT INTO Node + WITH extracted AS ( + SELECT json_extract_string(identifier_row.value, ['i', 'l', 'd', 't']) AS extracted_list + FROM read_json($1, format='newline_delimited') AS clique, + json_each(clique.identifiers) AS identifier_row + ) + SELECT + extracted_list[1] AS curie, + extracted_list[2] AS label, + LOWER(label) AS label_lc, + extracted_list[3] AS description, + extracted_list[4] AS taxa + FROM extracted""", [compendium_filename]) + else: + logger.info(f"Loading {compendium_filename} into DuckDB (size {compendium_filesize}) in multiple chunks of {CHUNK_LINE_SIZE:,} lines:") + chunk_filenames = [] + lines_added = 0 + lines_added_file = 0 + output_file = None + with open(compendium_filename, "r", encoding="utf-8") as inf: + for line in inf: + if output_file is None: + output_file = tempfile.NamedTemporaryFile(delete=False, mode="w", encoding="utf-8") + chunk_filenames.append(output_file.name) + logger.info(f" - Created chunk file {output_file.name}.") + output_file.write(line) + lines_added += 1 + lines_added_file += 1 + if lines_added % CHUNK_LINE_SIZE == 0: + logger.info(f" - Wrote {lines_added_file:,} lines into {output_file.name}.") + lines_added_file = 0 + output_file.close() + output_file = None + + if output_file is not None: + output_file.close() + + logger.info(f"Loaded {len(chunk_filenames)} containing {lines_added:,} lines into chunk files.") + for chunk_filename in chunk_filenames: + # TODO: maybe add the PREFIX in a different column here so we can SELECT on that later? + db.execute("""INSERT INTO Node + WITH extracted AS ( + SELECT json_extract_string(identifier_row.value, ['i', 'l', 'd', 't']) AS extracted_list + FROM read_json($1, format='newline_delimited') AS clique, + json_each(clique.identifiers) AS identifier_row + ) + SELECT + extracted_list[1] AS curie, + extracted_list[2] AS label, + LOWER(label) AS label_lc, + extracted_list[3] AS description, + extracted_list[4] AS taxa + FROM extracted""", [chunk_filename]) + logger.info(f" - Loaded chunk file {chunk_filename} into DuckDB.") + os.remove(chunk_filename) + logger.info(f" - Deleted chunk file {chunk_filename}.") + + logger.info(f"Completed loading {compendium_filename} into DuckDB.") + logger.info(f" - Line count: {lines_added:,}.") + + node_count = db.execute('SELECT COUNT(*) FROM Node').fetchone()[0] + logger.info(f" - Identifier count: {node_count:,}.") + + db.table("Node").write_parquet(node_parquet_filename) # Step 2. Create a Cliques table with all the cliques from this file. db.sql("""CREATE TABLE Clique (clique_leader STRING, preferred_name STRING, clique_identifier_count INT, biolink_type STRING, information_content FLOAT)""") - db.sql("""INSERT INTO Clique SELECT + db.execute("""INSERT INTO Clique SELECT json_extract_string(identifiers, '$[0].i') AS clique_leader, preferred_name, len(identifiers) AS clique_identifier_count, type AS biolink_type, ic AS information_content - FROM compendium_jsonl""") + FROM read_json(?, format='newline_delimited')""", [compendium_filename]) + db.table("Clique").write_parquet(clique_parquet_filename) - # Step 3. Create an Edge table with all the clique/CURIE relationships from this file. + # Step 2. Create an Edge table with all the clique/CURIE relationships from this file. db.sql("CREATE TABLE Edge (clique_leader STRING, curie STRING, conflation STRING)") - db.sql("""INSERT INTO Edge SELECT + db.execute("""INSERT INTO Edge SELECT json_extract_string(identifiers, '$[0].i') AS clique_leader, UNNEST(json_extract_string(identifiers, '$[*].i')) AS curie, 'None' AS conflation - FROM compendium_jsonl""") - - # Step 4. Create a Nodes table with all the nodes from this file. - db.sql("""CREATE TABLE Node (curie STRING, label STRING, label_lc STRING, description STRING[])""") - db.sql("""INSERT INTO Node - SELECT - json_extract_string(identifier, '$.identifiers.i') AS curie, - json_extract_string(identifier, '$.identifiers.l') AS label, - LOWER(label) AS label_lc, - json_extract_string(identifier, '$.identifiers.d') AS description - FROM compendium_jsonl, UNNEST(identifiers) AS identifier""") - - # Step 5. Export as Parquet files. - db.sql("SELECT * FROM Clique").write_parquet(clique_parquet_filename) - db.sql("SELECT * FROM Edge").write_parquet(edge_parquet_filename) - db.sql("SELECT * FROM Node").write_parquet(node_parquet_filename) + FROM read_json(?, format='newline_delimited')""", [compendium_filename]) + db.table("Edge").write_parquet(edge_parquet_filename) def export_synonyms_to_parquet(synonyms_filename_gz, duckdb_filename, synonyms_parquet_filename): diff --git a/src/reports/duckdb_reports.py b/src/reports/duckdb_reports.py index a3283642..4e23c3c1 100644 --- a/src/reports/duckdb_reports.py +++ b/src/reports/duckdb_reports.py @@ -3,10 +3,12 @@ import os from collections import Counter, defaultdict +from src import util from src.exporters.duckdb_exporters import setup_duckdb +logger = util.get_logger(__name__) -def check_for_identically_labeled_cliques(parquet_root, duckdb_filename, identically_labeled_cliques_tsv): +def check_for_identically_labeled_cliques(parquet_root, duckdb_filename, identically_labeled_cliques_tsv, duckdb_config=None): """ Generate a list of identically labeled cliques. @@ -16,33 +18,23 @@ def check_for_identically_labeled_cliques(parquet_root, duckdb_filename, identic :param identically_labeled_cliques_csv: The output file listing identically labeled cliques. """ - db = setup_duckdb(duckdb_filename) + db = setup_duckdb(duckdb_filename, duckdb_config) cliques = db.read_parquet(os.path.join(parquet_root, "**/Clique.parquet"), hive_partitioning=True) - db.sql(""" - WITH curie_counts AS (SELECT LOWER(preferred_name) AS preferred_name_lc, COUNT(clique_leader) AS curie_count FROM cliques - WHERE filename NOT IN ('DrugChemicalConflated', 'Publication') - GROUP BY preferred_name_lc HAVING COUNT(clique_leader) > 1 - ORDER BY curie_count DESC) - SELECT - preferred_name_lc, - curie_count, - STRING_AGG(DISTINCT cliques.filename, '||' ORDER BY cliques.filename ASC) AS filenames, - STRING_AGG(DISTINCT cliques.biolink_type, '||' ORDER BY cliques.biolink_type ASC) AS biolink_types, - STRING_AGG(cliques.clique_leader, '||' ORDER BY cliques.clique_leader ASC) AS curies - FROM - curie_counts - JOIN - cliques ON curie_counts.preferred_name_lc = LOWER(cliques.preferred_name) - GROUP BY - curie_counts.preferred_name_lc, - curie_counts.curie_count - ORDER BY - curie_counts.curie_count DESC; - """).write_csv(identically_labeled_cliques_tsv, sep="\t") - - -def check_for_duplicate_curies(parquet_root, duckdb_filename, duplicate_curies_tsv): + results = db.sql(""" + SELECT + LOWER(preferred_name) AS preferred_name_lc, + LIST(clique_leader ORDER BY clique_leader ASC) AS clique_leaders, + COUNT(clique_leader) AS clique_leader_count + FROM cliques + WHERE preferred_name <> '' AND preferred_name <> '""' + GROUP BY preferred_name_lc HAVING clique_leader_count > 1 + ORDER BY clique_leader_count DESC + """) + results.write_csv(identically_labeled_cliques_tsv, sep="\t") + + +def check_for_duplicate_curies(parquet_root, duckdb_filename, duplicate_curies_tsv, duckdb_config=None): """ Generate a list of duplicate CURIEs. @@ -52,38 +44,25 @@ def check_for_duplicate_curies(parquet_root, duckdb_filename, duplicate_curies_t :param duplicate_curies_tsv: The output file listing duplicate CURIEs. """ - db = setup_duckdb(duckdb_filename) + db = setup_duckdb(duckdb_filename, duckdb_config) edges = db.read_parquet(os.path.join(parquet_root, "**/Edge.parquet"), hive_partitioning=True) cliques = db.read_parquet(os.path.join(parquet_root, "**/Clique.parquet"), hive_partitioning=True) # Look for CURIEs that are present in different cliques. - db.sql(""" - WITH curie_counts AS (SELECT DISTINCT curie, COUNT(clique_leader) AS clique_leader_count FROM edges - WHERE conflation = 'None' - GROUP BY curie HAVING COUNT(DISTINCT clique_leader) > 1 - ORDER BY clique_leader_count DESC - ) - SELECT - curie_counts.curie, - clique_leader_count, - STRING_AGG(DISTINCT cliques.filename, '||' ORDER BY cliques.filename ASC) AS filenames, - STRING_AGG(DISTINCT cliques.biolink_type, '||' ORDER BY cliques.biolink_type ASC) AS biolink_types, - STRING_AGG(cliques.clique_leader, '||' ORDER BY cliques.clique_leader ASC) AS clique_leaders, - STRING_AGG(cliques.preferred_name, '||' ORDER BY cliques.preferred_name ASC) AS clique_preferred_names, + db.sql("""SELECT + curie, + LIST(clique_leader) AS clique_leaders, + LIST(filename) AS filenames, + LIST(conflation) AS conflations, + COUNT(clique_leader) AS clique_leader_count FROM - curie_counts - JOIN edges ON edges.curie = curie_counts.curie - JOIN cliques ON cliques.clique_leader = edges.clique_leader - GROUP BY - curie_counts.curie, - curie_counts.clique_leader_count - ORDER BY - curie_counts.clique_leader_count DESC; - + edges + GROUP BY curie HAVING clique_leader_count > 1 + ORDER BY clique_leader_count DESC """).write_csv(duplicate_curies_tsv, sep="\t") -def check_for_duplicate_clique_leaders(parquet_root, duckdb_filename, duplicate_clique_leaders_tsv): +def check_for_duplicate_clique_leaders(parquet_root, duckdb_filename, duplicate_clique_leaders_tsv, duckdb_config=None): """ Generate a list of duplicate clique leaders. @@ -93,27 +72,29 @@ def check_for_duplicate_clique_leaders(parquet_root, duckdb_filename, duplicate_ :param duplicate_clique_leaders_tsv: The output file listing duplicate CURIEs. """ - db = setup_duckdb(duckdb_filename) - edges = db.read_parquet(os.path.join(parquet_root, "**/Edge.parquet"), hive_partitioning=True) + db = setup_duckdb(duckdb_filename, duckdb_config) cliques = db.read_parquet(os.path.join(parquet_root, "**/Clique.parquet"), hive_partitioning=True) - # Look for CURIEs that are present in different cliques. - db.sql( + # Look for duplicate clique leaders. + # We would love to include the following columns, but they take up too much memory: + # - LIST(clique_identifier_count) AS clique_identifier_counts, + # - LIST(biolink_type) AS biolink_types + results = db.sql( """ SELECT clique_leader, - COUNT(DISTINCT clique_leader) AS clique_leader_count, - STRING_AGG(DISTINCT cliques.filename, '||' ORDER BY cliques.filename ASC) AS filenames, + LIST(filename) AS filenames, + COUNT(clique_leader) AS clique_leader_count FROM cliques - GROUP BY clique_leader - HAVING clique_leader_count > 1 - ORDER BY clique_leader ASC + GROUP BY clique_leader HAVING clique_leader_count > 1 + ORDER BY clique_leader_count DESC """ - ).write_csv(duplicate_clique_leaders_tsv, sep="\t") + ) + results.write_csv(duplicate_clique_leaders_tsv, sep="\t") -def generate_prefix_report(parquet_root, duckdb_filename, prefix_report_json, prefix_report_tsv): +def generate_curie_report(parquet_root, duckdb_filename, curie_report_json, duckdb_config=None): """ Generate a report about all the prefixes within this system. @@ -122,183 +103,149 @@ def generate_prefix_report(parquet_root, duckdb_filename, prefix_report_json, pr :param parquet_root: The root directory for the Parquet files. We expect these to have subdirectories named e.g. `filename=AnatomicalEntity/Clique.parquet`, etc. :param duckdb_filename: A temporary DuckDB file to use. - :param prefix_report_json: The prefix report as JSON. - :param prefix_report_tsv: The prefix report as TSV. + :param curie_report_json: The prefix report as JSON. """ - db = setup_duckdb(duckdb_filename) + db = setup_duckdb(duckdb_filename, duckdb_config) edges = db.read_parquet(os.path.join(parquet_root, "**/Edge.parquet"), hive_partitioning=True) - cliques = db.read_parquet(os.path.join(parquet_root, "**/Clique.parquet"), hive_partitioning=True) # Step 1. Generate a by-prefix summary. + logger.info("Generating prefix report...") curie_prefix_summary = db.sql(""" SELECT split_part(curie, ':', 1) AS curie_prefix, + filename, COUNT(curie) AS curie_count, COUNT(DISTINCT curie) AS curie_distinct_count, COUNT(DISTINCT clique_leader) AS clique_distinct_count, - STRING_AGG(edges.filename, '||' ORDER BY edges.filename ASC) AS filenames FROM edges + WHERE + conflation = 'None' GROUP BY - curie_prefix - ORDER BY - curie_prefix ASC + curie_prefix, + filename """) - rows = curie_prefix_summary.fetchall() + logger.info("Done generating prefix report, retrieving results...") + all_rows = curie_prefix_summary.fetchall() + logger.info("Done retrieving results.") + + # This is split up by filename, so we need to stitch it back together again. + # This MUST be sorted by DuckDB, but sure, let's double-check. + sorted_rows = sorted(all_rows, key=lambda x: (x[0], x[1])) + by_curie_prefix_results = defaultdict(dict) + for row in sorted_rows: + by_curie_prefix_results[row[0]][row[1]] = { + "curie_count": row[2], + "curie_distinct_count": row[3], + "clique_distinct_count": row[4], + } - by_curie_prefix_results = {} - for row in rows: - curie_prefix = row[0] + # Calculate total counts. + for curie_prefix in by_curie_prefix_results.keys(): + totals = { + 'curie_count': 0, + 'curie_distinct_count': 0, + 'clique_distinct_count': 0 + } - filename_counts = Counter(row[4].split("||")) + filenames = by_curie_prefix_results[curie_prefix].keys() + for filename in filenames: + totals['curie_count'] += by_curie_prefix_results[curie_prefix][filename]['curie_count'] + totals['curie_distinct_count'] += by_curie_prefix_results[curie_prefix][filename]['curie_distinct_count'] + totals['clique_distinct_count'] += by_curie_prefix_results[curie_prefix][filename]['clique_distinct_count'] - by_curie_prefix_results[curie_prefix] = { - "curie_count": row[1], - "curie_distinct_count": row[2], - "clique_distinct_count": row[3], - "filenames": filename_counts, - } + by_curie_prefix_results[curie_prefix]['_totals'] = totals + + with open(curie_report_json, "w") as fout: + json.dump(by_curie_prefix_results, fout, indent=2, sort_keys=True) - # Step 2. Generate a by-clique summary. + +def generate_by_clique_report(parquet_root, duckdb_filename, by_clique_report_json, duckdb_config=None): + """ + Generate a report about all the prefixes within this system. + + See thoughts at https://github.com/TranslatorSRI/Babel/issues/359 + + :param parquet_root: The root directory for the Parquet files. We expect these to have subdirectories named + e.g. `filename=AnatomicalEntity/Clique.parquet`, etc. + :param duckdb_filename: A temporary DuckDB file to use. + :param by_clique_report_json: The prefix report as JSON. + """ + + db = setup_duckdb(duckdb_filename, duckdb_config) + edges = db.read_parquet(os.path.join(parquet_root, "**/Edge.parquet"), hive_partitioning=True) + cliques = db.read_parquet(os.path.join(parquet_root, "**/Clique.parquet"), hive_partitioning=True) + + # Step 1. Generate a by-clique summary. + logger.info("Generating clique report...") clique_summary = db.sql(""" SELECT - filename, split_part(clique_leader, ':', 1) AS clique_leader_prefix, - COUNT(DISTINCT clique_leader) AS clique_count, - STRING_AGG(split_part(curie, ':', 1), '||' ORDER BY curie ASC) AS curie_prefixes + split_part(curie, ':', 1) AS curie_prefix, + LIST(DISTINCT filename) AS filenames, + COUNT(DISTINCT clique_leader) AS distinct_clique_leader_count, + COUNT(DISTINCT curie) AS distinct_clique_count, + COUNT(curie) AS clique_count FROM edges + WHERE + conflation = 'None' GROUP BY - filename, clique_leader_prefix - ORDER BY - filename ASC, clique_leader_prefix ASC + clique_leader_prefix, curie_prefix """) - rows = clique_summary.fetchall() - - by_clique_results = {} - for row in rows: - filename = row[0] - clique_leader_prefix = row[1] - clique_count = row[2] - curie_prefixes = row[3].split("||") - curie_prefix_counts = Counter(curie_prefixes) - - if clique_leader_prefix not in by_clique_results: - by_clique_results[clique_leader_prefix] = {"count_cliques": 0, "by_file": {}} - - by_clique_results[clique_leader_prefix]["count_cliques"] += clique_count - - if filename not in by_clique_results[clique_leader_prefix]["by_file"]: - by_clique_results[clique_leader_prefix]["by_file"][filename] = defaultdict(int) - - for curie_prefix in curie_prefix_counts.keys(): - by_clique_results[clique_leader_prefix]["by_file"][filename][curie_prefix] += curie_prefix_counts[curie_prefix] - - # Generate totals. - total_cliques = 0 - total_curies = 0 - for curie_leader_prefix in by_clique_results.keys(): - count_curies = 0 - total_cliques += by_clique_results[curie_leader_prefix]["count_cliques"] - for filename in by_clique_results[curie_leader_prefix]["by_file"].keys(): - count_curies += sum(by_clique_results[curie_leader_prefix]["by_file"][filename].values()) - by_clique_results[curie_leader_prefix]["count_curies"] = count_curies - total_curies += count_curies - - # Step 3. Write out prefix report in JSON. - with open(prefix_report_json, "w") as fout: - json.dump( - {"count_cliques": total_cliques, "count_curies": total_curies, "by_clique": by_clique_results, "by_curie_prefix": by_curie_prefix_results}, + logger.info("Done generating clique report, retrieving results...") + all_rows = clique_summary.fetchall() + logger.info("Done retrieving results.") + + by_clique_results = defaultdict(dict) + sorted_rows = sorted(all_rows, key=lambda x: (x[0], x[1])) + for row in sorted_rows: + by_clique_results[row[0]][row[1]] = { + "filenames": row[2], + "distinct_clique_leader_count": row[3], + "distinct_clique_count": row[4], + "clique_count": row[5], + } + + # Step 2. Write out by-clique report in JSON. + with open(by_clique_report_json, "w") as fout: + json.dump(by_clique_results, fout, indent=2, sort_keys=True, ) - # Step 4. Write out prefix report in TSV. This is primarily based on the by-clique information, but also - # includes totals. - with open(prefix_report_tsv, "w") as fout: - csv_writer = csv.DictWriter(fout, dialect="excel-tab", fieldnames=["Clique prefix", "Filename", "Clique count", "CURIEs"]) - csv_writer.writeheader() - - curie_totals = defaultdict(int) - - for prefix in sorted(by_clique_results.keys()): - by_clique_result = by_clique_results[prefix] - by_file = by_clique_result["by_file"] - - count_cliques = by_clique_result["count_cliques"] - filename_curie_counts = defaultdict(int) - - for filename in by_file.keys(): - curie_prefixes_sorted = map(lambda x: f"{x[0]}: {x[1]}", sorted(by_file[filename].items(), key=lambda x: x[1], reverse=True)) - - filename_count_curies = 0 - for curie_prefix in by_file[filename]: - curie_totals[curie_prefix] += by_file[filename][curie_prefix] - filename_curie_counts[curie_prefix] += by_file[filename][curie_prefix] - filename_count_curies += by_file[filename][curie_prefix] - - csv_writer.writerow( - { - "Clique prefix": prefix, - "Filename": filename, - "Clique count": count_cliques, - "CURIEs": f"{filename_count_curies}: " + ", ".join(curie_prefixes_sorted), - } - ) - - filename_curie_sorted = map(lambda x: f"{x[0]}: {x[1]}", sorted(filename_curie_counts.items(), key=lambda x: x[1], reverse=True)) - count_curies = sum(filename_curie_counts.values()) - - # Don't bother with a total for the prefix unless there are at least two files. - if len(by_file) > 1: - csv_writer.writerow( - { - "Clique prefix": prefix, - "Filename": f"Total for prefix {prefix}", - "Clique count": count_cliques, - "CURIEs": f"{count_curies}: " + ", ".join(filename_curie_sorted), - } - ) - - curie_totals_sorted = map(lambda x: f"{x[0]}: {x[1]}", sorted(curie_totals.items(), key=lambda x: x[1], reverse=True)) - total_curies = sum(curie_totals.values()) - csv_writer.writerow( - {"Clique prefix": "Total cliques", "Filename": "", "Clique count": total_cliques, "CURIEs": f"{total_curies}: " + ", ".join(curie_totals_sorted)} - ) - - def get_label_distribution(duckdb_filename, output_filename): db = setup_duckdb(duckdb_filename) # Thanks, ChatGPT. db.sql(""" WITH Lengths AS ( - SELECT + SELECT curie, - label, + label, LENGTH(label) AS label_length - FROM + FROM Cliques ), Examples AS ( - SELECT + SELECT curie, - label, + label, label_length, ROW_NUMBER() OVER (PARTITION BY label_length ORDER BY label) AS rn - FROM + FROM Lengths ) - SELECT - label_length, + SELECT + label_length, COUNT(*) AS frequency, MAX(CASE WHEN rn = 1 THEN curie ELSE NULL END) AS example_curie, MAX(CASE WHEN rn = 1 THEN label ELSE NULL END) AS example_label - FROM + FROM Examples - GROUP BY + GROUP BY label_length - ORDER BY - label_length ASC; + ORDER BY + label_length ASC; """).write_csv(output_filename) diff --git a/src/snakefiles/anatomy.snakefile b/src/snakefiles/anatomy.snakefile index fa73ebdf..7edbbc93 100644 --- a/src/snakefiles/anatomy.snakefile +++ b/src/snakefiles/anatomy.snakefile @@ -52,6 +52,7 @@ rule anatomy_umls_ids: rule get_anatomy_obo_relationships: + retries: 10 # Ubergraph sometimes fails mid-download, and then we need to retry. output: config["intermediate_directory"] + "/anatomy/concords/UBERON", config["intermediate_directory"] + "/anatomy/concords/CL", diff --git a/src/snakefiles/chemical.snakefile b/src/snakefiles/chemical.snakefile index 96fb4258..8a09ac93 100644 --- a/src/snakefiles/chemical.snakefile +++ b/src/snakefiles/chemical.snakefile @@ -101,6 +101,7 @@ rule chemical_drugcentral_ids: rule chemical_chebi_ids: + retries: 10 # Ubergraph sometimes fails mid-download, and then we need to retry. output: outfile=config["intermediate_directory"] + "/chemicals/ids/CHEBI", run: @@ -227,6 +228,8 @@ rule get_chebi_concord: rule chemical_unichem_concordia: + resources: + mem="128G", input: concords=expand("{dd}/chemicals/concords/UNICHEM/UNICHEM_{ucc}", dd=config["intermediate_directory"], ucc=config["unichem_datasources"]), output: @@ -236,6 +239,8 @@ rule chemical_unichem_concordia: rule untyped_chemical_compendia: + resources: + mem="512G", input: labels=expand("{dd}/{ap}/labels", dd=config["download_directory"], ap=config["chemical_labels"]), synonyms=expand("{dd}/{ap}/synonyms", dd=config["download_directory"], ap=config["chemical_synonyms"]), @@ -254,6 +259,9 @@ rule untyped_chemical_compendia: rule chemical_compendia: + resources: + mem="512G", + runtime="6h", input: typesfile=config["intermediate_directory"] + "/chemicals/partials/types", untyped_file=config["intermediate_directory"] + "/chemicals/partials/untyped_compendium", diff --git a/src/snakefiles/datacollect.snakefile b/src/snakefiles/datacollect.snakefile index 5187644a..44540911 100644 --- a/src/snakefiles/datacollect.snakefile +++ b/src/snakefiles/datacollect.snakefile @@ -1,5 +1,3 @@ -from snakemake.linting.links import params - import src.node as node import src.datahandlers.mesh as mesh import src.datahandlers.clo as clo @@ -54,12 +52,12 @@ rule get_EFO: rule get_EFO_labels: input: - infile=config["download_directory"] + "/EFO/efo.owl", + owlfile=config["download_directory"] + "/EFO/efo.owl", output: labelfile=config["download_directory"] + "/EFO/labels", synonymfile=config["download_directory"] + "/EFO/synonyms", run: - efo.make_labels(output.labelfile, output.synonymfile) + efo.make_labels(input.owlfile, output.labelfile, output.synonymfile) ### Complex Portal @@ -214,6 +212,7 @@ rule get_obo_labels: download_directory=config["download_directory"], prefix=config["generate_dirs_for_labels_and_synonyms_prefixes"], ), + retries: 10 # Ubergraph sometimes fails mid-download, and then we need to retry. run: obo.pull_uber_labels(output.obo_labels, output.generated_labels) @@ -229,6 +228,7 @@ rule get_obo_synonyms: download_directory=config["download_directory"], prefix=config["generate_dirs_for_labels_and_synonyms_prefixes"], ), + retries: 10 # Ubergraph sometimes fails mid-download, and then we need to retry. run: obo.pull_uber_synonyms(output.obo_synonyms, output.generated_synonyms) @@ -236,10 +236,10 @@ rule get_obo_synonyms: rule get_obo_descriptions: output: obo_descriptions=config["download_directory"] + "/common/ubergraph/descriptions.jsonl", + retries: 10 # Ubergraph sometimes fails mid-download, and then we need to retry. run: obo.pull_uber_descriptions(output.obo_descriptions) - rule get_icrdf: input: # Ideally, we would correctly mark all the dependencies for Ubergraph labels, synonyms and descriptions @@ -251,6 +251,7 @@ rule get_icrdf: config["download_directory"] + "/common/ubergraph/descriptions.jsonl", output: icrdf_filename=config["download_directory"] + "/icRDF.tsv", + retries: 10 # Ubergraph sometimes fails mid-download, and then we need to retry. run: obo.pull_uber_icRDF(output.icrdf_filename) @@ -286,6 +287,8 @@ rule get_ncbigene_labels_synonyms_and_taxa: rule get_ensembl: + resources: + runtime="6h", output: ensembl_dir=directory(config["download_directory"] + "/ENSEMBL"), complete_file=config["download_directory"] + "/ENSEMBL/BioMartDownloadComplete", @@ -514,6 +517,7 @@ rule get_panther_pathway_labels: rule get_unichem: + retries: 5 output: config["download_directory"] + "/UNICHEM/structure.tsv.gz", config["download_directory"] + "/UNICHEM/reference.tsv.gz", @@ -542,6 +546,8 @@ rule get_chembl: rule chembl_labels_and_smiles: + resources: + mem="128G", input: infile=config["download_directory"] + "/CHEMBL.COMPOUND/chembl_latest_molecule.ttl", ccofile=config["download_directory"] + "/CHEMBL.COMPOUND/cco.ttl", diff --git a/src/snakefiles/diseasephenotype.snakefile b/src/snakefiles/diseasephenotype.snakefile index 964456b6..7615b670 100644 --- a/src/snakefiles/diseasephenotype.snakefile +++ b/src/snakefiles/diseasephenotype.snakefile @@ -39,10 +39,12 @@ rule disease_orphanet_ids: rule disease_efo_ids: + input: + efo_owl_file_path=config["download_directory"] + "/EFO/efo.owl", output: outfile=config["intermediate_directory"] + "/disease/ids/EFO", run: - diseasephenotype.write_efo_ids(output.outfile) + diseasephenotype.write_efo_ids(input.efo_owl_file_path, output.outfile) rule disease_ncit_ids: @@ -112,12 +114,13 @@ rule get_disease_obo_relationships: rule get_disease_efo_relationships: input: + efo_owl_file_path=config["download_directory"] + "/EFO/efo.owl", infile=config["intermediate_directory"] + "/disease/ids/EFO", output: outfile=config["intermediate_directory"] + "/disease/concords/EFO", metadata_yaml=config["intermediate_directory"] + "/disease/concords/metadata-EFO.yaml", run: - diseasephenotype.build_disease_efo_relationships(input.infile, output.outfile, output.metadata_yaml) + diseasephenotype.build_disease_efo_relationships(input.efo_owl_file_path, input.infile, output.outfile, output.metadata_yaml) rule get_disease_umls_relationships: diff --git a/src/snakefiles/drugchemical.snakefile b/src/snakefiles/drugchemical.snakefile index 69766386..7d5680c3 100644 --- a/src/snakefiles/drugchemical.snakefile +++ b/src/snakefiles/drugchemical.snakefile @@ -69,6 +69,8 @@ rule drugchemical_conflation: rule drugchemical_conflated_synonyms: + resources: + runtime="6h", input: drugchemical_conflation=[config["output_directory"] + "/conflation/DrugChemical.txt"], chemical_compendia=expand("{do}/compendia/{co}", do=config["output_directory"], co=config["chemical_outputs"]), diff --git a/src/snakefiles/duckdb.snakefile b/src/snakefiles/duckdb.snakefile index f655737c..b4c662e6 100644 --- a/src/snakefiles/duckdb.snakefile +++ b/src/snakefiles/duckdb.snakefile @@ -22,12 +22,17 @@ rule export_all_compendia_to_duckdb: # Generic rule for generating the Parquet files for a particular compendia file. rule export_compendia_to_duckdb: + resources: + runtime="6h", + mem="512G", input: compendium_file=config["output_directory"] + "/compendia/{filename}.txt", output: duckdb_filename=config["output_directory"] + "/duckdb/duckdbs/filename={filename}/compendium.duckdb", + node_parquet_file=config["output_directory"] + "/duckdb/parquet/filename={filename}/Node.parquet", clique_parquet_file=config["output_directory"] + "/duckdb/parquet/filename={filename}/Clique.parquet", run: + print(f"Exporting {input.compendium_file} to {output.duckdb_filename}...") duckdb_exporters.export_compendia_to_parquet(input.compendium_file, output.clique_parquet_file, output.duckdb_filename) @@ -72,18 +77,26 @@ rule export_all_to_duckdb: # There are some reports we want to run on the Parquet files that have been generated. rule check_for_identically_labeled_cliques: + resources: + mem="1500G", input: config["output_directory"] + "/duckdb/done", params: parquet_dir=config["output_directory"] + "/duckdb/parquet/", output: duckdb_filename=temp(config["output_directory"] + "/duckdb/duckdbs/identically_labeled_clique.duckdb"), - identically_labeled_cliques_tsv=config["output_directory"] + "/reports/duckdb/identically_labeled_cliques.tsv", + identically_labeled_cliques_tsv=config["output_directory"] + "/reports/duckdb/identically_labeled_cliques.tsv.gz", run: - src.reports.duckdb_reports.check_for_identically_labeled_cliques(params.parquet_dir, output.duckdb_filename, output.identically_labeled_cliques_tsv) + src.reports.duckdb_reports.check_for_identically_labeled_cliques(params.parquet_dir, output.duckdb_filename, output.identically_labeled_cliques_tsv, { + 'memory_limit': '512G', + 'threads': 2, + 'preserve_insertion_order': False, + }) rule check_for_duplicate_curies: + resources: + mem="1500G", input: config["output_directory"] + "/duckdb/done", config["output_directory"] + "/duckdb/compendia_done", @@ -93,10 +106,16 @@ rule check_for_duplicate_curies: duckdb_filename=temp(config["output_directory"] + "/duckdb/duckdbs/duplicate_curies.duckdb"), duplicate_curies=config["output_directory"] + "/reports/duckdb/duplicate_curies.tsv", run: - src.reports.duckdb_reports.check_for_duplicate_curies(params.parquet_dir, output.duckdb_filename, output.duplicate_curies) + src.reports.duckdb_reports.check_for_duplicate_curies(params.parquet_dir, output.duckdb_filename, output.duplicate_curies, { + 'memory_limit': '1500G', + 'threads': 1, + 'preserve_insertion_order': False, + }) rule check_for_duplicate_clique_leaders: + resources: + mem="1500G", input: config["output_directory"] + "/duckdb/done", config["output_directory"] + "/duckdb/compendia_done", @@ -106,30 +125,57 @@ rule check_for_duplicate_clique_leaders: duckdb_filename=temp(config["output_directory"] + "/duckdb/duckdbs/duplicate_clique_leaders.duckdb"), duplicate_clique_leaders_tsv=config["output_directory"] + "/reports/duckdb/duplicate_clique_leaders.tsv", run: - src.reports.duckdb_reports.check_for_duplicate_clique_leaders(params.parquet_dir, output.duckdb_filename, output.duplicate_clique_leaders_tsv) - - -rule generate_prefix_report: + src.reports.duckdb_reports.check_for_duplicate_clique_leaders(params.parquet_dir, output.duckdb_filename, output.duplicate_clique_leaders_tsv, { + 'memory_limit': '512G', + 'threads': 2, + 'preserve_insertion_order': False, + }) + +rule generate_curie_report: + resources: + mem="1500G", + input: + config["output_directory"] + "/duckdb/done", + config["output_directory"] + "/duckdb/compendia_done", + params: + parquet_dir=config["output_directory"] + "/duckdb/parquet/", + output: + duckdb_filename=temp(config["output_directory"] + "/duckdb/duckdbs/curie_report.duckdb"), + curie_report_json=config["output_directory"] + "/reports/duckdb/curie_report.json", + run: + src.reports.duckdb_reports.generate_curie_report(params.parquet_dir, output.duckdb_filename, output.curie_report_json, { + 'memory_limit': '1500G', + 'threads': 1, + 'preserve_insertion_order': False, + }) + +rule generate_by_clique_report: + resources: + mem="1500G", input: config["output_directory"] + "/duckdb/done", config["output_directory"] + "/duckdb/compendia_done", params: parquet_dir=config["output_directory"] + "/duckdb/parquet/", output: - duckdb_filename=temp(config["output_directory"] + "/duckdb/duckdbs/prefix_report.duckdb"), - prefix_report_json=config["output_directory"] + "/reports/duckdb/prefix_report.json", - prefix_report_tsv=config["output_directory"] + "/reports/duckdb/prefix_report.tsv", + duckdb_filename=temp(config["output_directory"] + "/duckdb/duckdbs/by_clique_report.duckdb"), + by_clique_report_json=config["output_directory"] + "/reports/duckdb/by_clique_report.json", run: - src.reports.duckdb_reports.generate_prefix_report(params.parquet_dir, output.duckdb_filename, output.prefix_report_json, output.prefix_report_tsv) + src.reports.duckdb_reports.generate_by_clique_report(params.parquet_dir, output.duckdb_filename, output.by_clique_report_json, { + 'memory_limit': '1500G', + 'threads': 1, + 'preserve_insertion_order': False, + }) rule all_duckdb_reports: input: config["output_directory"] + "/duckdb/done", - identically_labeled_cliques_tsv=config["output_directory"] + "/reports/duckdb/identically_labeled_cliques.tsv", + identically_labeled_cliques_tsv=config["output_directory"] + "/reports/duckdb/identically_labeled_cliques.tsv.gz", duplicate_curies=config["output_directory"] + "/reports/duckdb/duplicate_curies.tsv", duplicate_clique_leaders_tsv=config["output_directory"] + "/reports/duckdb/duplicate_clique_leaders.tsv", - prefix_report=config["output_directory"] + "/reports/duckdb/prefix_report.json", + curie_report_json=config["output_directory"] + "/reports/duckdb/curie_report.json", + by_clique_report_json=config["output_directory"] + "/reports/duckdb/by_clique_report.json", output: x=config["output_directory"] + "/reports/duckdb/done", shell: diff --git a/src/snakefiles/exports.snakefile b/src/snakefiles/exports.snakefile index b01b3730..62003637 100644 --- a/src/snakefiles/exports.snakefile +++ b/src/snakefiles/exports.snakefile @@ -23,6 +23,8 @@ rule export_all_to_kgx: # Generic rule for generating the KGX files for a particular compendia file. rule generate_kgx: + resources: + runtime="6h", input: compendium_file=config["output_directory"] + "/compendia/{filename}.txt", output: @@ -46,6 +48,8 @@ rule export_all_to_sapbert_training: # Generic rule for generating the KGX files for a particular compendia file. rule generate_sapbert_training_data: + resources: + runtime="6h", input: synonym_file_gz=config["output_directory"] + "/synonyms/{filename}.gz", output: diff --git a/src/snakefiles/gene.snakefile b/src/snakefiles/gene.snakefile index fa721296..5c50f176 100644 --- a/src/snakefiles/gene.snakefile +++ b/src/snakefiles/gene.snakefile @@ -158,6 +158,9 @@ rule get_umls_gene_protein_mappings: rule gene_compendia: + resources: + runtime="6h", + mem="256G", input: labels=expand("{dd}/{ap}/labels", dd=config["download_directory"], ap=config["gene_labels"]), synonyms=expand("{dd}/{ap}/synonyms", dd=config["download_directory"], ap=config["gene_labels"]), diff --git a/src/snakefiles/geneprotein.snakefile b/src/snakefiles/geneprotein.snakefile index e49f7fde..2a36576b 100644 --- a/src/snakefiles/geneprotein.snakefile +++ b/src/snakefiles/geneprotein.snakefile @@ -27,6 +27,9 @@ rule geneprotein_conflation: rule geneprotein_conflated_synonyms: + resources: + mem="512G", + runtime="6h", input: geneprotein_conflations=[config["output_directory"] + "/conflation/GeneProtein.txt"], gene_compendia=expand("{od}/compendia/{ap}", od=config["output_directory"], ap=config["gene_outputs"]), diff --git a/src/snakefiles/protein.snakefile b/src/snakefiles/protein.snakefile index fb8e946e..1fd3e61f 100644 --- a/src/snakefiles/protein.snakefile +++ b/src/snakefiles/protein.snakefile @@ -62,6 +62,8 @@ rule get_protein_uniprotkb_ensembl_relationships: rule get_protein_pr_uniprotkb_relationships: + # Because we get this from UberGraph, we sometimes end up with incomplete/failed transfers and need to retry. + retries: 10 output: outfile=config["intermediate_directory"] + "/protein/concords/PR", metadata_yaml=config["intermediate_directory"] + "/protein/concords/metadata-PR.yaml", @@ -102,6 +104,9 @@ rule get_protein_umls_relationships: rule protein_compendia: + resources: + runtime="12h", + mem="512G", input: labels=expand("{dd}/{ap}/labels", dd=config["download_directory"], ap=config["protein_labels"]), synonyms=expand("{dd}/{ap}/synonyms", dd=config["download_directory"], ap=config["protein_synonyms"]), @@ -137,6 +142,9 @@ rule check_protein: rule protein: + resources: + cpus_per_task=6, + runtime="6h", input: config["output_directory"] + "/reports/protein_completeness.txt", synonyms=expand("{od}/synonyms/{ap}", od=config["output_directory"], ap=config["protein_outputs"]), diff --git a/src/snakefiles/publications.snakefile b/src/snakefiles/publications.snakefile index 0f396e92..d005773b 100644 --- a/src/snakefiles/publications.snakefile +++ b/src/snakefiles/publications.snakefile @@ -28,6 +28,9 @@ rule verify_pubmed: rule generate_pubmed_concords: + resources: + runtime="24h", + mem="128G", input: config["download_directory"] + "/PubMed/verified", baseline_dir=config["download_directory"] + "/PubMed/baseline", @@ -51,6 +54,8 @@ rule generate_pubmed_concords: rule generate_pubmed_compendia: + resources: + mem="128G", input: pmid_id_file=config["intermediate_directory"] + "/publications/ids/PMID", pmid_doi_concord_file=config["intermediate_directory"] + "/publications/concords/PMID_DOI", diff --git a/src/ubergraph.py b/src/ubergraph.py index 12a1ff97..a03438d4 100644 --- a/src/ubergraph.py +++ b/src/ubergraph.py @@ -1,10 +1,13 @@ import logging +from time import sleep from src.triplestore import TripleStore from src.util import Text from collections import defaultdict from src.babel_utils import norm +SLEEP_BETWEEN_UBERGRAPH_QUERIES = 5 # seconds + class UberGraph: # Some of these get_subclass_and_whatever things can/should be merged... @@ -40,6 +43,8 @@ def get_all_labels(self): results = [] for start in range(0, total_count, UberGraph.QUERY_BATCH_SIZE): + sleep(SLEEP_BETWEEN_UBERGRAPH_QUERIES) + # end = start + UberGraph.QUERY_BATCH_SIZE if UberGraph.QUERY_BATCH_SIZE < total_count else UberGraph.QUERY_BATCH_SIZE print(f"Querying get_all_labels() offset {start} limit {UberGraph.QUERY_BATCH_SIZE} (total count: {total_count})") @@ -90,6 +95,8 @@ def get_all_descriptions(self): results = [] for start in range(0, total_count, UberGraph.QUERY_BATCH_SIZE): + sleep(SLEEP_BETWEEN_UBERGRAPH_QUERIES) + # end = start + UberGraph.QUERY_BATCH_SIZE if UberGraph.QUERY_BATCH_SIZE < total_count else UberGraph.QUERY_BATCH_SIZE print(f"Querying get_all_descriptions() offset {start} limit {UberGraph.QUERY_BATCH_SIZE} (total count: {total_count})") @@ -146,6 +153,7 @@ def get_all_synonyms(self): results = [] for start in range(0, total_count, UberGraph.QUERY_BATCH_SIZE): + sleep(SLEEP_BETWEEN_UBERGRAPH_QUERIES) print(f"Querying get_all_synonyms() offset {start} limit {UberGraph.QUERY_BATCH_SIZE} (total count: {total_count})") 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