napistu 0.3.6__tar.gz → 0.4.0__tar.gz

{napistu-0.3.6 → napistu-0.4.0}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: napistu
-Version: 0.3.6
+Version: 0.4.0
 Summary: Connecting high-dimensional data to curated pathways
 Home-page: https://github.com/napistu/napistu-py
 Author: Sean Hackett
@@ -27,6 +27,7 @@ Requires-Dist: mygene<4.0.0,>=3.0.0
 Requires-Dist: numpy<3.0.0,>=1.24.0
 Requires-Dist: pandas<3.0.0,>=1.5.0
 Requires-Dist: pydantic<3.0.0,>=2.0.0
+Requires-Dist: pyarrow<20.0.0,>=15.0.0
 Requires-Dist: python-libsbml
 Requires-Dist: requests>=2.25.0
 Requires-Dist: scipy<2.0.0,>=1.10.0
@@ -51,7 +52,6 @@ Requires-Dist: markdown>=3.4.0; extra == "mcp"
 Requires-Dist: jupyter-client>=7.0.0; extra == "mcp"
 Requires-Dist: nbformat>=5.0.0; extra == "mcp"
 Provides-Extra: rpy2
-Requires-Dist: pyarrow<19.0.0,>=15.0.0; extra == "rpy2"
 Requires-Dist: rpy2<4.0.0,>=3.5.0; extra == "rpy2"
 Requires-Dist: rpy2-arrow<1.0.0,>=0.1.0; extra == "rpy2"
 Provides-Extra: scverse

{napistu-0.3.6 → napistu-0.4.0}/setup.cfg

@@ -1,6 +1,6 @@
 [metadata]
 name = napistu
-version = 0.3.6
+version = 0.4.0
 description = Connecting high-dimensional data to curated pathways
 long_description = file: README.md
 long_description_content_type = text/markdown
@@ -33,6 +33,7 @@ install_requires =
 	numpy>=1.24.0,<3.0.0
 	pandas>=1.5.0,<3.0.0
 	pydantic>=2.0.0,<3.0.0
+	pyarrow>=15.0.0,<20.0.0
 	python-libsbml
 	requests>=2.25.0
 	scipy>=1.10.0,<2.0.0
@@ -69,7 +70,6 @@ mcp =
 	jupyter-client>=7.0.0
 	nbformat>=5.0.0
 rpy2 = 
-	pyarrow>=15.0.0,<19.0.0
 	rpy2>=3.5.0,<4.0.0
 	rpy2-arrow>=0.1.0,<1.0.0
 scverse = 

{napistu-0.3.6 → napistu-0.4.0}/src/napistu/__main__.py

@@ -12,7 +12,7 @@ import click_logging
 import napistu
 import igraph as ig
 import pandas as pd
-from napistu import consensus as cpr_consensus
+from napistu import consensus as napistu_consensus
 from napistu import indices
 from napistu import sbml_dfs_core
 from napistu import utils
@@ -65,7 +65,7 @@ def ingestion():
     "--overwrite", "-o", is_flag=True, default=False, help="Overwrite existing files?"
 )
 @click_logging.simple_verbosity_option(logger)
-def load_reactome(base_folder: str, overwrite=True):
+def ingest_reactome(base_folder: str, overwrite=True):
     logger.info("Start downloading Reactome to %s", base_folder)
     reactome.reactome_sbml_download(f"{base_folder}/sbml", overwrite=overwrite)
 
@@ -76,7 +76,7 @@ def load_reactome(base_folder: str, overwrite=True):
     "--overwrite", "-o", is_flag=True, default=False, help="Overwrite existing files?"
 )
 @click_logging.simple_verbosity_option(logger)
-def load_bigg(base_folder: str, overwrite: bool):
+def ingest_bigg(base_folder: str, overwrite: bool):
     logger.info("Start downloading Bigg to %s", base_folder)
     bigg.bigg_sbml_download(base_folder, overwrite)
 
@@ -84,7 +84,7 @@ def load_bigg(base_folder: str, overwrite: bool):
 @ingestion.command(name="trrust")
 @click.argument("target_uri", type=str)
 @click_logging.simple_verbosity_option(logger)
-def load_ttrust(target_uri: str):
+def ingest_ttrust(target_uri: str):
     logger.info("Start downloading TRRUST to %s", target_uri)
     trrust.download_trrust(target_uri)
 
@@ -98,7 +98,7 @@ def load_ttrust(target_uri: str):
     help="URL to download the zipped protein atlas subcellular localization tsv from.",
 )
 @click_logging.simple_verbosity_option(logger)
-def load_proteinatlas_subcell(target_uri: str, url: str):
+def ingest_proteinatlas_subcell(target_uri: str, url: str):
     hpa.download_hpa_data(target_uri, url)
 
 
@@ -111,7 +111,7 @@ def load_proteinatlas_subcell(target_uri: str, url: str):
     help="URL to download the gtex file from.",
 )
 @click_logging.simple_verbosity_option(logger)
-def load_gtex_rnaseq(target_uri: str, url: str):
+def ingest_gtex_rnaseq(target_uri: str, url: str):
     gtex.download_gtex_rnaseq(target_uri, url)
 
 
@@ -124,7 +124,7 @@ def load_gtex_rnaseq(target_uri: str, url: str):
     help="Species name (e.g., Homo sapiens).",
 )
 @click_logging.simple_verbosity_option(logger)
-def load_string_db(target_uri: str, species: str):
+def ingest_string_db(target_uri: str, species: str):
     string.download_string(target_uri, species)
 
 
@@ -137,7 +137,7 @@ def load_string_db(target_uri: str, species: str):
     help="Species name (e.g., Homo sapiens).",
 )
 @click_logging.simple_verbosity_option(logger)
-def load_string_aliases(target_uri: str, species: str):
+def ingest_string_aliases(target_uri: str, species: str):
     string.download_string_aliases(target_uri, species)
 
 
@@ -289,7 +289,7 @@ def create_consensus(
     )
     pw_index_df["species"] = "unknown"
     pw_index = indices.PWIndex(pw_index=pw_index_df, validate_paths=False)
-    consensus_model = cpr_consensus.construct_consensus_model(
+    consensus_model = napistu_consensus.construct_consensus_model(
         sbml_dfs_dict, pw_index, dogmatic
     )
     utils.save_pickle(output_model_uri, consensus_model)
@@ -621,7 +621,11 @@ def exporter():
     "--format", "-f", default="pickle", help="Output format: gml, edgelist, pickle"
 )
 @click.option(
-    "--graph_type", "-g", type=str, default="bipartite", help="bipartite or regulatory"
+    "--wiring_approach",
+    "-g",
+    type=str,
+    default="bipartite",
+    help="bipartite or regulatory",
 )
 @click.option(
     "--weighting_strategy",
@@ -645,7 +649,7 @@ def export_igraph(
     output_uri: str,
     graph_attrs_spec_uri: str | None,
     format: str,
-    graph_type: str,
+    wiring_approach: str,
     weighting_strategy: str,
     directed: bool,
     reverse: bool,
@@ -663,7 +667,7 @@ def export_igraph(
         reaction_graph_attrs=graph_attrs_spec,
         directed=directed,
         edge_reversed=reverse,
-        graph_type=graph_type,
+        wiring_approach=wiring_approach,
         weighting_strategy=weighting_strategy,
         verbose=True,
     )
@@ -753,7 +757,7 @@ def export_precomputed_distances(
         weights_vars=weights_vars_list,
     )
 
-    precompute.save_precomputed_distances(precomputed_distances, output_uri)
+    utils.save_parquet(precomputed_distances, output_uri)
 
 
 @exporter.command(name="export_smbl_dfs_tables")
@@ -855,6 +859,17 @@ def copy_uri(input_uri, output_uri, is_file=True):
     utils.copy_uri(input_uri, output_uri, is_file=is_file)
 
 
+@helpers.command(name="validate_sbml_dfs")
+@click.argument("input_uri", type=str)
+@click_logging.simple_verbosity_option(logger)
+def validate_sbml_dfs(input_uri):
+    """Validate a sbml_dfs object"""
+    sbml_dfs = utils.load_pickle(input_uri)
+    sbml_dfs.validate()
+
+    logger.info(f"Successfully validated: {input_uri}")
+
+
 @click.group()
 def stats():
     """Various functions to calculate network statistics

{napistu-0.3.6 → napistu-0.4.0}/src/napistu/consensus.py

@@ -15,10 +15,13 @@ from napistu import source
 from napistu import utils
 from napistu.ingestion import sbml
 
+from napistu.constants import SCHEMA_DEFS
 from napistu.constants import SBML_DFS
+from napistu.constants import SBML_DFS_SCHEMA
 from napistu.constants import IDENTIFIERS
 from napistu.constants import SOURCE_SPEC
 from napistu.constants import BQB_DEFINING_ATTRS
+from napistu.constants import VALID_BQB_TERMS
 
 logger = logging.getLogger(__name__)
 # set the level to show logger.info message
@@ -137,8 +140,7 @@ def unnest_SBML_df(
     """
 
     # check that all sbml_dfs have the same schema
-    _test_same_schema(sbml_dfs_dict)
-    table_schema = sbml_dfs_dict[list(sbml_dfs_dict.keys())[0]].schema[table]
+    table_schema = SBML_DFS_SCHEMA.SCHEMA[table]
 
     df_list = [
         getattr(sbml_dfs_dict[x], table).assign(model=x) for x in sbml_dfs_dict.keys()
@@ -192,7 +194,7 @@ def construct_meta_entities_identifiers(
     agg_tbl = unnest_SBML_df(sbml_dfs_dict, table=table)
 
     # since all sbml_dfs have the same schema pull out one schema for reference
-    table_schema = sbml_dfs_dict[list(sbml_dfs_dict.keys())[0]].schema[table]
+    table_schema = SBML_DFS_SCHEMA.SCHEMA[table]
 
     # update foreign keys using provided lookup tables
     if "fk" in table_schema.keys():
@@ -244,6 +246,8 @@ def reduce_to_consensus_ids(
         Series mapping the index of the aggregated entities to new consensus IDs.
     """
     # Step 1: Build consensus identifiers to create clusters of equivalent entities
+    table_name = table_schema[SCHEMA_DEFS.TABLE]
+    logger.debug(f"Building consensus identifiers for {table_name}")
     indexed_cluster, cluster_consensus_identifiers = build_consensus_identifiers(
         sbml_df, table_schema, defining_biological_qualifiers
     )
@@ -252,25 +256,28 @@ def reduce_to_consensus_ids(
     agg_table_harmonized = sbml_df.join(indexed_cluster)
 
     # Step 3: Create lookup table for entity IDs
+    logger.debug(f"Creating lookup table for {table_name}")
     lookup_table = _create_entity_lookup_table(agg_table_harmonized, table_schema)
 
     # Step 4: Add nameness scores to help select representative names
     agg_table_harmonized = utils._add_nameness_score_wrapper(
-        agg_table_harmonized, "label", table_schema
+        agg_table_harmonized, SCHEMA_DEFS.LABEL, table_schema
     )
 
     # Step 5: Prepare the consensus table with one row per unique entity
+    logger.debug(f"Preparing consensus table for {table_name}")
     new_id_table = _prepare_consensus_table(
         agg_table_harmonized, table_schema, cluster_consensus_identifiers
     )
 
     # Step 6: Add source information if required
-    if "source" in table_schema.keys():
+    if SCHEMA_DEFS.SOURCE in table_schema.keys():
         new_id_table = _add_consensus_sources(
             new_id_table, agg_table_harmonized, lookup_table, table_schema, pw_index
         )
 
     # Step 7: Validate the resulting table
+    logger.debug(f"Validating consensus table for {table_name}")
     _validate_consensus_table(new_id_table, sbml_df)
 
     return new_id_table, lookup_table
@@ -667,7 +674,7 @@ def construct_meta_entities_members(
     defined_by_schema = sbml_dfs_dict[list(sbml_dfs_dict.keys())[0]].schema[defined_by]
 
     # Step 2: Prepare the member table and validate its structure
-    agg_tbl, defining_fk = _prepare_member_table(
+    agg_tbl, _ = _prepare_member_table(
         sbml_dfs_dict,
         defined_by,
         defined_lookup_tables,
@@ -681,9 +688,7 @@ def construct_meta_entities_members(
     membership_lookup = _create_membership_lookup(agg_tbl, table_schema)
 
     # Step 4: Create consensus entities and lookup table
-    consensus_entities, lookup_table = _create_entity_consensus(
-        membership_lookup, table_schema
-    )
+    _, lookup_table = _create_entity_consensus(membership_lookup, table_schema)
 
     # Step 5: Log merger information
     report_consensus_merges(
@@ -1507,6 +1512,11 @@ def _filter_identifiers_by_qualifier(
     pd.DataFrame
         Filtered identifiers
     """
+
+    invalid_bqbs = set(meta_identifiers[IDENTIFIERS.BQB]) - set(VALID_BQB_TERMS)
+    if len(invalid_bqbs) > 0:
+        logger.warning(f"Invalid biological qualifiers: {invalid_bqbs}")
+
     valid_identifiers = meta_identifiers.copy()
     return valid_identifiers[
         meta_identifiers[IDENTIFIERS.BQB].isin(defining_biological_qualifiers)
@@ -2034,22 +2044,6 @@ def _merge_entity_data_report_mismatches(
     return None
 
 
-def _test_same_schema(sbml_dfs_dict: dict[str, sbml_dfs_core.SBML_dfs]) -> None:
-    """
-    Ensure that all sbml_dfs in the dict have the same schema
-    """
-
-    if len(sbml_dfs_dict) != 0:
-        # extract all schemas
-        schema_list = [sbml_dfs_dict[x].schema for x in sbml_dfs_dict.keys()]
-        # if multiple entries are present then are they the same?
-        if len(sbml_dfs_dict) > 1:
-            if not all([x == schema_list[0] for x in schema_list]):
-                raise ValueError("sbml_df schemas were not identical")
-
-    return None
-
-
 def _create_member_string(x: list[str]) -> str:
     x.sort()
     return "_".join(x)

{napistu-0.3.6 → napistu-0.4.0}/src/napistu/constants.py

@@ -55,28 +55,49 @@ SBML_DFS = SimpleNamespace(
     SBO_TERM="sbo_term",
 )
 
+SCHEMA_DEFS = SimpleNamespace(
+    TABLE="table",
+    PK="pk",
+    FK="fk",
+    LABEL="label",
+    ID="id",
+    SOURCE="source",
+    VARS="vars",
+)
+
 SBML_DFS_SCHEMA = SimpleNamespace(
     SCHEMA={
         SBML_DFS.COMPARTMENTS: {
-            "pk": SBML_DFS.C_ID,
-            "label": SBML_DFS.C_NAME,
-            "id": SBML_DFS.C_IDENTIFIERS,
-            "source": SBML_DFS.C_SOURCE,
-            "vars": [SBML_DFS.C_NAME, SBML_DFS.C_IDENTIFIERS, SBML_DFS.C_SOURCE],
+            SCHEMA_DEFS.TABLE: SBML_DFS.COMPARTMENTS,
+            SCHEMA_DEFS.PK: SBML_DFS.C_ID,
+            SCHEMA_DEFS.LABEL: SBML_DFS.C_NAME,
+            SCHEMA_DEFS.ID: SBML_DFS.C_IDENTIFIERS,
+            SCHEMA_DEFS.SOURCE: SBML_DFS.C_SOURCE,
+            SCHEMA_DEFS.VARS: [
+                SBML_DFS.C_NAME,
+                SBML_DFS.C_IDENTIFIERS,
+                SBML_DFS.C_SOURCE,
+            ],
         },
         SBML_DFS.SPECIES: {
-            "pk": SBML_DFS.S_ID,
-            "label": SBML_DFS.S_NAME,
-            "id": SBML_DFS.S_IDENTIFIERS,
-            "source": SBML_DFS.S_SOURCE,
-            "vars": [SBML_DFS.S_NAME, SBML_DFS.S_IDENTIFIERS, SBML_DFS.S_SOURCE],
+            SCHEMA_DEFS.TABLE: SBML_DFS.SPECIES,
+            SCHEMA_DEFS.PK: SBML_DFS.S_ID,
+            SCHEMA_DEFS.LABEL: SBML_DFS.S_NAME,
+            SCHEMA_DEFS.ID: SBML_DFS.S_IDENTIFIERS,
+            SCHEMA_DEFS.SOURCE: SBML_DFS.S_SOURCE,
+            SCHEMA_DEFS.VARS: [
+                SBML_DFS.S_NAME,
+                SBML_DFS.S_IDENTIFIERS,
+                SBML_DFS.S_SOURCE,
+            ],
         },
         SBML_DFS.COMPARTMENTALIZED_SPECIES: {
-            "pk": SBML_DFS.SC_ID,
-            "label": SBML_DFS.SC_NAME,
-            "fk": [SBML_DFS.S_ID, SBML_DFS.C_ID],
-            "source": SBML_DFS.SC_SOURCE,
-            "vars": [
+            SCHEMA_DEFS.TABLE: SBML_DFS.COMPARTMENTALIZED_SPECIES,
+            SCHEMA_DEFS.PK: SBML_DFS.SC_ID,
+            SCHEMA_DEFS.LABEL: SBML_DFS.SC_NAME,
+            SCHEMA_DEFS.FK: [SBML_DFS.S_ID, SBML_DFS.C_ID],
+            SCHEMA_DEFS.SOURCE: SBML_DFS.SC_SOURCE,
+            SCHEMA_DEFS.VARS: [
                 SBML_DFS.SC_NAME,
                 SBML_DFS.S_ID,
                 SBML_DFS.C_ID,
@@ -84,11 +105,12 @@ SBML_DFS_SCHEMA = SimpleNamespace(
             ],
         },
         SBML_DFS.REACTIONS: {
-            "pk": SBML_DFS.R_ID,
-            "label": SBML_DFS.R_NAME,
-            "id": SBML_DFS.R_IDENTIFIERS,
-            "source": SBML_DFS.R_SOURCE,
-            "vars": [
+            SCHEMA_DEFS.TABLE: SBML_DFS.REACTIONS,
+            SCHEMA_DEFS.PK: SBML_DFS.R_ID,
+            SCHEMA_DEFS.LABEL: SBML_DFS.R_NAME,
+            SCHEMA_DEFS.ID: SBML_DFS.R_IDENTIFIERS,
+            SCHEMA_DEFS.SOURCE: SBML_DFS.R_SOURCE,
+            SCHEMA_DEFS.VARS: [
                 SBML_DFS.R_NAME,
                 SBML_DFS.R_IDENTIFIERS,
                 SBML_DFS.R_SOURCE,
@@ -96,9 +118,10 @@ SBML_DFS_SCHEMA = SimpleNamespace(
             ],
         },
         SBML_DFS.REACTION_SPECIES: {
-            "pk": SBML_DFS.RSC_ID,
-            "fk": [SBML_DFS.R_ID, SBML_DFS.SC_ID],
-            "vars": [
+            SCHEMA_DEFS.TABLE: SBML_DFS.REACTION_SPECIES,
+            SCHEMA_DEFS.PK: SBML_DFS.RSC_ID,
+            SCHEMA_DEFS.FK: [SBML_DFS.R_ID, SBML_DFS.SC_ID],
+            SCHEMA_DEFS.VARS: [
                 SBML_DFS.R_ID,
                 SBML_DFS.SC_ID,
                 SBML_DFS.STOICHIOMETRY,
@@ -129,10 +152,10 @@ ENTITIES_TO_ENTITY_DATA = {
 REQUIRED_REACTION_FROMEDGELIST_COLUMNS = [
     "sc_id_up",
     "sc_id_down",
-    "sbo_term",
-    "r_name",
-    "r_Identifiers",
-    "r_isreversible",
+    SBML_DFS.SBO_TERM,
+    SBML_DFS.R_NAME,
+    SBML_DFS.R_IDENTIFIERS,
+    SBML_DFS.R_ISREVERSIBLE,
 ]
 
 NAPISTU_STANDARD_OUTPUTS = SimpleNamespace(
@@ -155,20 +178,6 @@ INTERACTION_EDGELIST_EXPECTED_VARS = {
     SBML_DFS.R_ISREVERSIBLE,
 }
 
-BQB_PRIORITIES = pd.DataFrame(
-    [{"bqb": "BQB_IS", "bqb_rank": 1}, {"bqb": "BQB_HAS_PART", "bqb_rank": 2}]
-)
-
-ONTOLOGY_PRIORITIES = pd.DataFrame(
-    [
-        {"ontology": "reactome", "ontology_rank": 1},
-        {"ontology": "ensembl_gene", "ontology_rank": 2},
-        {"ontology": "chebi", "ontology_rank": 3},
-        {"ontology": "uniprot", "ontology_rank": 4},
-        {"ontology": "go", "ontology_rank": 5},
-    ]
-)
-
 # SBML
 # Biological qualifiers
 # Biomodels qualifiers
@@ -189,16 +198,18 @@ BQB = SimpleNamespace(
     UNKNOWN="BQB_UNKNOWN",
 )
 
+VALID_BQB_TERMS = list(BQB.__dict__.values())
+
 # molecules are distinctly defined by these BQB terms
-BQB_DEFINING_ATTRS = ["BQB_IS", "IS_HOMOLOG_TO"]
+BQB_DEFINING_ATTRS = [BQB.IS, BQB.IS_HOMOLOG_TO]
 
 # a looser convention which will aggregate genes, transcripts, and proteins
 # if they are linked with the appropriate bioqualifiers
 BQB_DEFINING_ATTRS_LOOSE = [
-    "BQB_IS",
-    "IS_HOMOLOG_TO",
-    "BQB_IS_ENCODED_BY",
-    "BQB_ENCODES",
+    BQB.IS,
+    BQB.IS_HOMOLOG_TO,
+    BQB.IS_ENCODED_BY,
+    BQB.ENCODES,
 ]
 
 # identifiers
@@ -206,6 +217,13 @@ IDENTIFIERS = SimpleNamespace(
     ONTOLOGY="ontology", IDENTIFIER="identifier", BQB="bqb", URL="url"
 )
 
+BQB_PRIORITIES = pd.DataFrame(
+    [
+        {IDENTIFIERS.BQB: BQB.IS, "bqb_rank": 1},
+        {IDENTIFIERS.BQB: BQB.HAS_PART, "bqb_rank": 2},
+    ]
+)
+
 IDENTIFIERS_REQUIRED_VARS = {
     IDENTIFIERS.ONTOLOGY,
     IDENTIFIERS.IDENTIFIER,
@@ -217,26 +235,9 @@ SPECIES_IDENTIFIERS_REQUIRED_VARS = IDENTIFIERS_REQUIRED_VARS | {
     SBML_DFS.S_NAME,
 }
 
-BIOLOGICAL_QUALIFIERS = [
-    "BQB_IS",
-    "BQB_HAS_PART",
-    "BQB_IS_PART_OF",
-    "BQB_IS_VERSION_OF",
-    "BQB_HAS_VERSION",
-    "BQB_IS_HOMOLOG_TO",
-    "BQB_IS_DESCRIBED_BY",
-    "BQB_IS_ENCODED_BY",
-    "BQB_ENCODES",
-    "BQB_OCCURS_IN",
-    "BQB_HAS_PROPERTY",
-    "BQB_IS_PROPERTY_OF",
-    "BQB_HAS_TAXON",
-    "BQB_UNKNOWN",
-]
-
 
 def get_biological_qualifier_codes():
-    bio_qualifier_codes = {getattr(libsbml, bqb): bqb for bqb in BIOLOGICAL_QUALIFIERS}
+    bio_qualifier_codes = {getattr(libsbml, bqb): bqb for bqb in VALID_BQB_TERMS}
 
     return bio_qualifier_codes
 
@@ -250,6 +251,7 @@ SBOTERM_NAMES = SimpleNamespace(
     CATALYST="catalyst",
     INHIBITOR="inhibitor",
     STIMULATOR="stimulator",
+    MODIFIED="modified",
     MODIFIER="modifier",
     INTERACTOR="interactor",
 )
@@ -258,22 +260,27 @@ MINI_SBO_TO_NAME = {
     "SBO:0000010": SBOTERM_NAMES.REACTANT,
     "SBO:0000011": SBOTERM_NAMES.PRODUCT,
     "SBO:0000013": SBOTERM_NAMES.CATALYST,
-    "SBO:0000020": SBOTERM_NAMES.INHIBITOR,
-    "SBO:0000459": SBOTERM_NAMES.STIMULATOR,
     "SBO:0000019": SBOTERM_NAMES.MODIFIER,
+    "SBO:0000020": SBOTERM_NAMES.INHIBITOR,
     "SBO:0000336": SBOTERM_NAMES.INTERACTOR,
+    "SBO:0000459": SBOTERM_NAMES.STIMULATOR,
+    "SBO:0000644": SBOTERM_NAMES.MODIFIED,
 }
 
 MINI_SBO_FROM_NAME = {
-    SBOTERM_NAMES.REACTANT: "SBO:0000010",
-    SBOTERM_NAMES.PRODUCT: "SBO:0000011",
     SBOTERM_NAMES.CATALYST: "SBO:0000013",
     SBOTERM_NAMES.INHIBITOR: "SBO:0000020",
-    SBOTERM_NAMES.STIMULATOR: "SBO:0000459",
-    SBOTERM_NAMES.MODIFIER: "SBO:0000019",  # parent category of inhibitor and stimulator (i.e., activator)
     SBOTERM_NAMES.INTERACTOR: "SBO:0000336",  # entity participating in a physical or functional interaction
+    SBOTERM_NAMES.MODIFIED: "SBO:0000644",
+    SBOTERM_NAMES.MODIFIER: "SBO:0000019",  # parent category of inhibitor and stimulator (i.e., activator)
+    SBOTERM_NAMES.PRODUCT: "SBO:0000011",
+    SBOTERM_NAMES.REACTANT: "SBO:0000010",  # aka substrate
+    SBOTERM_NAMES.STIMULATOR: "SBO:0000459",  # aka activator
 }
 
+VALID_SBO_TERM_NAMES = list(SBOTERM_NAMES.__dict__.values())
+VALID_SBO_TERMS = list(MINI_SBO_FROM_NAME.values())
+
 SBO_MODIFIER_NAMES = {
     SBOTERM_NAMES.INHIBITOR,
     SBOTERM_NAMES.STIMULATOR,
@@ -281,13 +288,14 @@ SBO_MODIFIER_NAMES = {
 }
 
 MINI_SBO_NAME_TO_POLARITY = {
-    SBOTERM_NAMES.REACTANT: "activation",
-    SBOTERM_NAMES.PRODUCT: "activation",
     SBOTERM_NAMES.CATALYST: "activation",
     SBOTERM_NAMES.INHIBITOR: "inhibition",
-    SBOTERM_NAMES.STIMULATOR: "activation",
-    SBOTERM_NAMES.MODIFIER: "ambiguous",
     SBOTERM_NAMES.INTERACTOR: "ambiguous",
+    SBOTERM_NAMES.MODIFIED: "ambiguous",
+    SBOTERM_NAMES.MODIFIER: "ambiguous",
+    SBOTERM_NAMES.PRODUCT: "activation",
+    SBOTERM_NAMES.REACTANT: "ambiguous",
+    SBOTERM_NAMES.STIMULATOR: "activation",
 }
 
 # how does changing a reactions' membership
@@ -305,6 +313,7 @@ SBO_NAME_TO_ROLE = {
     SBOTERM_NAMES.CATALYST: SBO_ROLES_DEFS.REQUIRED,
     SBOTERM_NAMES.INHIBITOR: SBO_ROLES_DEFS.OPTIONAL,
     SBOTERM_NAMES.STIMULATOR: SBO_ROLES_DEFS.OPTIONAL,
+    SBOTERM_NAMES.MODIFIED: SBO_ROLES_DEFS.DEFINING,
     SBOTERM_NAMES.MODIFIER: SBO_ROLES_DEFS.OPTIONAL,
 }
 
@@ -322,7 +331,7 @@ VALID_SBO_ROLES = (
 
 # required variables for the edgelist formats used by the matching subpackage
 # also used in some network modules
-CPR_EDGELIST = SimpleNamespace(
+NAPISTU_EDGELIST = SimpleNamespace(
     S_ID_UPSTREAM="s_id_upstream",
     S_ID_DOWNSTREAM="s_id_downstream",
     SC_ID_UPSTREAM="sc_id_upstream",
@@ -336,18 +345,18 @@ CPR_EDGELIST = SimpleNamespace(
 )
 
 IDENTIFIER_EDGELIST_REQ_VARS = {
-    CPR_EDGELIST.IDENTIFIER_UPSTREAM,
-    CPR_EDGELIST.IDENTIFIER_DOWNSTREAM,
+    NAPISTU_EDGELIST.IDENTIFIER_UPSTREAM,
+    NAPISTU_EDGELIST.IDENTIFIER_DOWNSTREAM,
 }
 
-CPR_EDGELIST_REQ_VARS = {
-    CPR_EDGELIST.S_ID_UPSTREAM,
-    CPR_EDGELIST.S_ID_DOWNSTREAM,
-    CPR_EDGELIST.SC_ID_UPSTREAM,
-    CPR_EDGELIST.SC_ID_DOWNSTREAM,
+NAPISTU_EDGELIST_REQ_VARS = {
+    NAPISTU_EDGELIST.S_ID_UPSTREAM,
+    NAPISTU_EDGELIST.S_ID_DOWNSTREAM,
+    NAPISTU_EDGELIST.SC_ID_UPSTREAM,
+    NAPISTU_EDGELIST.SC_ID_DOWNSTREAM,
 }
 
-CPR_PATH_REQ_VARS = {CPR_EDGELIST.SC_ID_ORIGIN, CPR_EDGELIST.SC_ID_DEST}
+NAPISTU_PATH_REQ_VARS = {NAPISTU_EDGELIST.SC_ID_ORIGIN, NAPISTU_EDGELIST.SC_ID_DEST}
 
 FEATURE_ID_VAR_DEFAULT = "feature_id"
 
@@ -409,6 +418,16 @@ ONTOLOGY_SPECIES_ALIASES = {
     ONTOLOGIES.UNIPROT: {"Uniprot"},
 }
 
+ONTOLOGY_PRIORITIES = pd.DataFrame(
+    [
+        {"ontology": ONTOLOGIES.REACTOME, "ontology_rank": 1},
+        {"ontology": ONTOLOGIES.ENSEMBL_GENE, "ontology_rank": 2},
+        {"ontology": ONTOLOGIES.CHEBI, "ontology_rank": 3},
+        {"ontology": ONTOLOGIES.UNIPROT, "ontology_rank": 4},
+        {"ontology": ONTOLOGIES.GO, "ontology_rank": 5},
+    ]
+)
+
 ENSEMBL_MOLECULE_TYPES_TO_ONTOLOGY = {
     "G": ONTOLOGIES.ENSEMBL_GENE,
     "T": ONTOLOGIES.ENSEMBL_TRANSCRIPT,

{napistu-0.3.6 → napistu-0.4.0}/src/napistu/indices.py

@@ -266,6 +266,7 @@ def adapt_pw_index(
     source: str | PWIndex,
     species: str | Iterable[str] | None,
     outdir: str | None = None,
+    update_index: bool = False,
 ) -> PWIndex:
     """Adapts a pw_index
 
@@ -288,8 +289,9 @@ def adapt_pw_index(
         raise ValueError("'source' needs to be str or PWIndex")
     pw_index.filter(species=species)
 
-    if outdir is not None:
+    if outdir is not None and update_index:
         with open_fs(outdir, create=True) as fs:
             with fs.open("pw_index.tsv", "w") as f:
                 pw_index.index.to_csv(f, sep="\t")
+
     return pw_index

{napistu-0.3.6 → napistu-0.4.0}/src/napistu/ingestion/napistu_edgelist.py

@@ -20,9 +20,9 @@ def remove_reciprocal_interactions(
 
     Args:
         edgelist (pd.DataFrame): edgelist (pd.DataFrame): edgelist where the first two
-          columns are assumed to be the edge vertices
+            columns are assumed to be the edge vertices
         extra_defining_vars (list): list (which can be empty) of variables which define
-          a unique interaction beyond the vertices
+            a unique interaction beyond the vertices
 
     Returns:
         indegenerate_edgelist (pd.DataFrame): edgelist with B-A edges removed and A-B retained
@@ -58,9 +58,9 @@ def count_fraction_of_reciprocal_interactions(
 
     Args:
         edgelist (pd.DataFrame): edgelist (pd.DataFrame): edgelist where the first two
-          columns are assumed to be the edge vertices
+            columns are assumed to be the edge vertices
         extra_defining_vars (list): list (which can be empty) of variables which define
-          a unique interaction beyond the vertices
+            a unique interaction beyond the vertices
 
     Returns:
         fraction (float): fraction of A-B edges which are also included as B-A edges