diff --git a/main/como/combine_distributions.py b/main/como/combine_distributions.py index 2fb38462..4b5406a8 100644 --- a/main/como/combine_distributions.py +++ b/main/como/combine_distributions.py @@ -18,7 +18,8 @@ _OutputCombinedSourceFilepath, _SourceWeights, ) -from como.utils import LogLevel, log_and_raise_error, _num_columns, get_missing_gene_data +from como.pipelines.identifier import convert +from como.utils import LogLevel, get_missing_gene_data, log_and_raise_error, num_columns def _combine_z_distribution_for_batch( @@ -55,9 +56,13 @@ def _combine_z_distribution_for_batch( f"source: '{source.value}', " f"context: '{context_name}'" ) - if _num_columns(matrix) < 2: - logger.trace(f"A single sample exists for batch '{batch.batch_num}'. Returning as-is because no additional combining can be done") - return matrix + if num_columns(matrix) < 2: + logger.trace( + f"A single sample exists for batch '{batch.batch_num}'. Returning as-is because no additional combining can be done" + ) + with_batch_num = matrix.copy() + with_batch_num.columns = [batch.batch_num] + return with_batch_num values = matrix.values weighted_matrix = np.clip( @@ -116,7 +121,7 @@ def _combine_z_distribution_for_source( A pandas dataframe of the weighted z-distributions """ # If only one batch column exists, return as-is (rename like R path-through). - if _num_columns(merged_source_data) <= 1: + if num_columns(merged_source_data) <= 1: logger.warning("A single batch exists for this source; returning matrix as-is.") out_df = merged_source_data.copy() out_df.columns = ["combine_z"] @@ -203,8 +208,10 @@ def _combine_z_distribution_for_context( z_matrices.append(matrix) z_matrix = pd.concat(z_matrices, axis="columns", join="outer", ignore_index=False) - if _num_columns(z_matrix) <= 1: - logger.trace(f"Only 1 source exists for '{context}', returning dataframe as-is becuase no data exists to combine") + if num_columns(z_matrix) <= 1: + logger.trace( + f"Only 1 source exists for '{context}', returning dataframe as-is becuase no data exists to combine" + ) z_matrix.columns = ["combine_z"] return z_matrix @@ -275,8 +282,26 @@ async def _begin_combining_distributions( batch_results: list[pd.DataFrame] = [] for batch in batch_names[source.value]: batch: _BatchEntry - matrix_subset = cast(pd.DataFrame, matrix[[GeneIdentifier.ensembl_gene_id.value, *batch.sample_names]]) - matrix_subset = matrix_subset.set_index(keys=[GeneIdentifier.ensembl_gene_id.value], drop=True) + if isinstance(matrix, pd.DataFrame): + matrix_subset = matrix[[GeneIdentifier.entrez_gene_id.value, *batch.sample_names]] + matrix_subset = matrix_subset.set_index(keys=[GeneIdentifier.entrez_gene_id.value], drop=True) + matrix_subset = matrix_subset.drop(columns=["gene_symbol", "ensembl_gene_id"], errors="ignore") + elif isinstance(matrix, sc.AnnData): + conversion = convert(ids=matrix.var_names.tolist(), taxon=taxon) + conversion.reset_index(drop=False, inplace=True) + matrix: pd.DataFrame = matrix.to_df().T + matrix.reset_index(inplace=True, drop=False, names=["gene_symbol"]) + matrix: pd.DataFrame = matrix.merge( + conversion, left_on="gene_symbol", right_on="gene_symbol", how="left" + ) + matrix_subset: pd.DataFrame = matrix[[GeneIdentifier.entrez_gene_id.value, *batch.sample_names]] + matrix_subset: pd.DataFrame = matrix_subset.set_index( + keys=[GeneIdentifier.entrez_gene_id.value], drop=True + ) + else: + raise TypeError( + f"Unexpected matrix type for source '{source.value}'; expected 'pandas.DataFrame' or 'scanpy.AnnData': {type(matrix)}" + ) output_fp = output_filepaths[source.value].parent / f"{source.value}_batch{batch.batch_num}_combined_z_distrobution_{context_name}.csv" batch_results.append( diff --git a/main/como/merge_xomics.py b/main/como/merge_xomics.py index f1e04a81..96d6a3a9 100644 --- a/main/como/merge_xomics.py +++ b/main/como/merge_xomics.py @@ -1,14 +1,12 @@ from __future__ import annotations -import asyncio import re import sys from pathlib import Path -from typing import TextIO, cast +from typing import TextIO import numpy as np import pandas as pd -from fast_bioservices.biothings.mygene import MyGene from loguru import logger from como.combine_distributions import _begin_combining_distributions @@ -24,7 +22,7 @@ _SourceWeights, ) from como.project import Config -from como.utils import log_and_raise_error, read_file, set_up_logging, get_missing_gene_data, return_placeholder_data +from como.utils import get_missing_gene_data, log_and_raise_error, read_file, return_placeholder_data, set_up_logging class _MergedHeaderNames: @@ -348,17 +346,16 @@ async def _update_missing_data(input_matrices: _InputMatrices, taxon_id: int) -> "proteomics": [input_matrices.proteomics], } logger.trace(f"Gathering missing data for data sources: {','.join(key for key in matrix_keys if key is not None)}") + # ruff: disable[E501] # fmt: off - results = await asyncio.gather( - *[ - # Using 'is not None' is required because the truth value of a Dataframe is ambiguous - get_missing_gene_data(values=input_matrices.trna, taxon_id=taxon_id) if input_matrices.trna is not None else asyncio.sleep(0), - get_missing_gene_data(values=input_matrices.mrna, taxon_id=taxon_id) if input_matrices.mrna is not None else asyncio.sleep(0), - get_missing_gene_data(values=input_matrices.scrna, taxon_id=taxon_id) if input_matrices.scrna is not None else asyncio.sleep(0), - get_missing_gene_data(values=input_matrices.proteomics, taxon_id=taxon_id) if input_matrices.proteomics is not None else asyncio.sleep(0), - ] + results: tuple[pd.DataFrame | None, ...] = ( + get_missing_gene_data(values=input_matrices.trna, taxon_id=taxon_id) if input_matrices.trna is not None else None, + get_missing_gene_data(values=input_matrices.mrna, taxon_id=taxon_id) if input_matrices.mrna is not None else None, + get_missing_gene_data(values=input_matrices.scrna, taxon_id=taxon_id) if input_matrices.scrna is not None else None, + get_missing_gene_data(values=input_matrices.proteomics, taxon_id=taxon_id) if input_matrices.proteomics is not None else None, ) # fmt: on + # ruff: enable[E501] for i, key in enumerate(matrix_keys): matrix_keys[key].append(results[i]) @@ -591,7 +588,7 @@ async def merge_xomics( # noqa: C901 log_location: str | TextIO = sys.stderr, ): """Merge expression tables of multiple sources (RNA-seq, proteomics) into one.""" - _set_up_logging(level=log_level, location=log_location) + set_up_logging(level=log_level, location=log_location) logger.info(f"Starting to merge all omics data for context: '{context_name}'") # fmt: off diff --git a/main/como/pipelines/identifier.py b/main/como/pipelines/identifier.py new file mode 100644 index 00000000..59fe7444 --- /dev/null +++ b/main/como/pipelines/identifier.py @@ -0,0 +1,100 @@ +from collections.abc import Sequence +from typing import Literal + +import pandas as pd +from bioservices.mygeneinfo import MyGeneInfo + +__all__ = [ + "convert", + "determine_gene_type", +] + +T_MG_SCOPE = Literal["entrezgene", "ensembl.gene", "symbol"] +T_MG_TRANSLATE = Literal["entrez_gene_id", "ensembl_gene_id", "gene_symbol"] +T_MG_RETURN = list[dict[T_MG_TRANSLATE, str]] + + +def _get_conversion(info: MyGeneInfo, values: list[str], scope: T_MG_SCOPE, fields: str, taxon: str) -> T_MG_RETURN: + value_str = ",".join(map(str, values)) + results = info.get_queries(query=value_str, dotfield=True, scopes=scope, fields=fields, species=taxon) + if not isinstance(results, list): + raise TypeError(f"Expected results to be a list, but got {type(results)}") + if not isinstance(results[0], dict): + raise TypeError(f"Expected each result to be a dict, but got {type(results[0])}") + + data: T_MG_RETURN = [] + for result in results: + ensembl = result.get("query" if scope == "ensembl.gene" else "ensembl.gene") + entrez = result.get("query" if scope == "entrezgene" else "entrezgene") + symbol = result.get("query" if scope == "symbol" else "symbol") + data.append({"ensembl_gene_id": ensembl, "entrez_gene_id": entrez, "gene_symbol": symbol}) + return data + + +def convert(ids: int | str | Sequence[int] | Sequence[str] | Sequence[int | str], taxon: int | str, cache: bool = True): + """Convert between genomic identifiers. + + This function will convert between the following components: + - Entrez Gene ID + - Ensembl Gene ID + - Gene Symbol + + :param ids: IDs to be converted + :param taxon: Taxonomic identifier + :param: scope: The type of identifier provided in `ids` + :param cache: Should local caching be used for queries + :return: DataFrame with columns "entrez_gene_id", "ensembl_gene_id", and "gene_symbol" + """ + my_geneinfo = MyGeneInfo(cache=cache) + chunk_size = 1000 + id_list = list(map(str, [ids] if isinstance(ids, (int, str)) else ids)) + chunks = list(range(0, len(id_list), chunk_size)) + + data_type = determine_gene_type(id_list) + if not all(v == data_type[id_list[0]] for v in data_type.values()): + raise ValueError("All items in ids must be of the same type (Entrez, Ensembl, or symbols).") + + scope = next(iter(data_type.values())) + fields = ",".join({"ensembl.gene", "entrezgene", "symbol"} - {scope}) + taxon_str = str(taxon) + return pd.DataFrame( + [ + row + for i in chunks + for row in _get_conversion( + info=my_geneinfo, + values=id_list[i : i + chunk_size], + scope=scope, + fields=fields, + taxon=taxon_str, + ) + ] + ) + + +def determine_gene_type(items: str | list[str], /) -> dict[str, T_MG_SCOPE]: + """Determine the genomic data type. + + :param items: A string or list of strings representing gene identifiers. + The function will determine whether each identifier is an Entrez Gene ID, + Ensembl Gene ID, or a gene symbol based on its format. + + :return: A dictionary mapping each input item to its determined type, which can be one of: + - "entrez_gene_id": If the item consists solely of digits. + - "ensembl_gene_id": If the item starts with "ENS" and is + followed by a specific format (length greater than 11 and the last 11 characters are digits). + - "gene_symbol": If the item does not match the above criteria, it is assumed to be a gene symbol. + """ + items = [items] if isinstance(items, str) else items + + determine: dict[str, Literal["entrezgene", "ensembl.gene", "symbol"]] = {} + for i in items: + i_str = str(i).split(".")[0] if isinstance(i, float) else str(i) + if i_str.isdigit(): + determine[i_str] = "entrezgene" + elif i_str.startswith("ENS") and (len(i_str) > 11 and all(i.isdigit() for i in i_str[-11:])): + determine[i_str] = "ensembl.gene" + else: + determine[i_str] = "symbol" + + return determine diff --git a/main/como/proteomics/Crux.py b/main/como/proteomics/Crux.py index 9351cf4e..1703a857 100644 --- a/main/como/proteomics/Crux.py +++ b/main/como/proteomics/Crux.py @@ -1,5 +1,6 @@ # ruff: noqa +from typing import Type import asyncio import multiprocessing import os @@ -8,10 +9,11 @@ from multiprocessing.sharedctypes import Synchronized from pathlib import Path +from bioservices.biodbnet import BioDBNet import numpy as np import pandas as pd import tqdm -from fast_bioservices import BioDBNet + from como.proteomics.FileInformation import FileInformation, clear_print @@ -128,7 +130,9 @@ def mzml_to_sqt(self) -> None: ) # Replace all "comet.*" in output directory with the name of the file being processed - comet_files = [str(file) for file in os.listdir(file_information.sqt_base_path) if str(file).startswith("comet.")] + comet_files = [ + str(file) for file in os.listdir(file_information.sqt_base_path) if str(file).startswith("comet.") + ] for file_name in comet_files: # Determine the old file path old_file_path: Path = Path(file_information.sqt_base_path, file_name) @@ -240,7 +244,9 @@ def collect_uniprot_ids_and_ion_intensity(self) -> None: # Assign the file_information intensity dataframe to the gathered values self._file_information[i].intensity_df = pd.DataFrame(average_intensities_dict) - self._file_information[i].intensity_df = self._file_information[i].intensity_df.groupby("uniprot", as_index=False).mean() + self._file_information[i].intensity_df = ( + self._file_information[i].intensity_df.groupby("uniprot", as_index=False).mean() + ) async def _convert_uniprot_wrapper(self) -> None: """This function is a multiprocessing wrapper around the convert_ids function""" @@ -248,7 +254,9 @@ async def _convert_uniprot_wrapper(self) -> None: # Create a progress bar of results # From: https://stackoverflow.com/a/61041328/ - progress_bar = tqdm.tqdm(desc="Starting UniProt to Gene Symbol conversion... ", total=len(self._file_information)) + progress_bar = tqdm.tqdm( + desc="Starting UniProt to Gene Symbol conversion... ", total=len(self._file_information) + ) for i, result in enumerate(asyncio.as_completed(values)): await result # Get result from asyncio.as_completed progress_bar.set_description(f"Working on {i + 1} of {len(self._file_information)}") @@ -271,13 +279,11 @@ async def async_convert_uniprot(self, file_information: FileInformation) -> None loop = asyncio.get_event_loop() # async with self._semaphore: # gene_symbols: pd.DataFrame = await loop.run_in_executor(None, self._biodbnet.db2db, "UniProt Accession", "Gene Symbol", input_values) - gene_symbols: pd.DataFrame = await loop.run_in_executor( - None, - self._biodbnet.db2db, - input_values, - "UniProt Accession", - "Gene Symbol", + gene_symbols = self._biodbnet.db2db( + input_db="UniProt Accession", output_db="Gene Symbol", input_values=input_values ) + if not isinstance(gene_symbols, pd.DataFrame): + raise TypeError(f"Expected gene_symbols to be a DataFrame, but got {type(gene_symbols)}") # The index is UniProt IDs. Create a new column of these values gene_symbols["uniprot"] = gene_symbols.index @@ -372,7 +378,9 @@ def split_abundance_values(self) -> None: # Create a new dataframe to split the S# columns from split_frame: pd.DataFrame = dataframe.copy() # Get the current S{i} columns in - abundance_columns: list[str] = [column for column in split_frame.columns if re.match(rf"{cell_type}_S{i}R\d+", column)] + abundance_columns: list[str] = [ + column for column in split_frame.columns if re.match(rf"{cell_type}_S{i}R\d+", column) + ] take_columns: list[str] = ["symbol"] + abundance_columns average_intensity_name: str = f"{cell_type}_S{i}" diff --git a/main/como/proteomics_gen.py b/main/como/proteomics_gen.py index fa76c618..a2714e69 100644 --- a/main/como/proteomics_gen.py +++ b/main/como/proteomics_gen.py @@ -71,15 +71,18 @@ async def load_gene_symbol_map(gene_symbols: list[str], entrez_map: Path | None biodbnet.services.settings.TIMEOUT = 60 for i in range(0, len(gene_symbols), step_size): # Operations: Goes from gene_symbols=["A", "B;C", "D"] -> gene.split=[["A"], ["B", "C"], ["D"]] -> chain.from_iterable["A", "B", "C", "D"] - chunk: list[str] = list(itertools.chain.from_iterable(gene.split(";") for gene in gene_symbols[i : i + step_size])) - dataframes.append( - biodbnet.db2db( - input_values=chunk, - input_db=Input.GENE_SYMBOL.value, - output_db=[Output.GENE_ID.value, Output.ENSEMBL_GENE_ID.value], - taxon=9606, - ) + chunk: list[str] = list( + itertools.chain.from_iterable(gene.split(";") for gene in gene_symbols[i : i + step_size]) ) + result = biodbnet.db2db( + input_db="Gene Symbol", + output_db=["Gene ID", "Ensembl Gene ID"], + input_values=chunk, + taxon=9606, + ) + if not isinstance(result, pd.DataFrame): + raise TypeError(f"Got {type(result)}, expected pd.DataFrame") + dataframes.append(result) df = pd.concat(dataframes, axis="columns") print(df) df.loc[df["gene_id"].isna(), ["gene_id"]] = np.nan diff --git a/main/como/rnaseq_gen.py b/main/como/rnaseq_gen.py index 817b76d6..ba1d3df7 100644 --- a/main/como/rnaseq_gen.py +++ b/main/como/rnaseq_gen.py @@ -10,7 +10,6 @@ from typing import NamedTuple, TextIO, cast import anndata as ad -import boolean import numpy as np import numpy.typing as npt import pandas as pd @@ -19,13 +18,13 @@ import sklearn.neighbors from anndata.compat import XDataArray from anndata.experimental.backed import Dataset2D -from fast_bioservices.pipeline import ensembl_to_gene_id_and_symbol, gene_symbol_to_ensembl_and_gene_id from loguru import logger from scipy import sparse from zfpkm import zFPKM, zfpkm_plot from como.data_types import FilteringTechnique, LogLevel, RNAType from como.migrations import gene_info_migrations +from como.pipelines.identifier import convert from como.project import Config from como.utils import log_and_raise_error, read_file, set_up_logging @@ -173,7 +172,7 @@ async def _build_matrix_results( raise TypeError("AnnData.var is expected to be a pandas.DataFrame") matrix.var = matrix.var.reset_index(drop=False, names=["gene_symbol"]) - conversion = await gene_symbol_to_ensembl_and_gene_id(symbols=matrix.var["gene_symbol"].tolist(), taxon=taxon) + conversion = convert(ids=matrix.var["gene_symbol"].tolist(), taxon=taxon) else: if "ensembl_gene_id" not in matrix.columns: log_and_raise_error( @@ -181,9 +180,7 @@ async def _build_matrix_results( error=ValueError, level=LogLevel.CRITICAL, ) - conversion: pd.DataFrame = await ensembl_to_gene_id_and_symbol( - ids=matrix["ensembl_gene_id"].tolist(), taxon=taxon - ) + conversion: pd.DataFrame = convert(ids=matrix["ensembl_gene_id"].tolist(), taxon=taxon) # If the entrez gene id column is empty, it is indicative that the incorrect taxon id was provided if conversion["entrez_gene_id"].eq("-").all(): logger.critical( diff --git a/main/como/rnaseq_preprocess.py b/main/como/rnaseq_preprocess.py index d2e9a8dc..6faf4862 100644 --- a/main/como/rnaseq_preprocess.py +++ b/main/como/rnaseq_preprocess.py @@ -15,11 +15,10 @@ import numpy as np import numpy.typing as npt import pandas as pd -from fast_bioservices.biothings.mygene import MyGene -from fast_bioservices.pipeline import gene_symbol_to_ensembl_and_gene_id from loguru import logger from como.data_types import LogLevel, RNAType +from como.pipelines.identifier import convert from como.utils import log_and_raise_error, read_file, set_up_logging @@ -183,6 +182,7 @@ def to_dataframe(cls, samples: list[SampleConfiguration]) -> tuple[pd.DataFrame, return config, lengths + def _sample_name_from_filepath(file: Path) -> str: group = re.search(r".+_S\d+R\d+(r\d+)?", file.stem) if not group: @@ -196,9 +196,11 @@ def _sample_name_from_filepath(file: Path) -> str: ) return group.group() + def _sample_name_from_filepath(file: Path) -> str: return re.search(r".+_S\d+R\d+(r\d+)?", file.stem).group() + def _require_one( paths: list[Path | None], kind: Literal["layout", "strand", "preparation", "fragment"], @@ -536,7 +538,7 @@ async def read_ensembl_gene_ids(file: Path) -> list[str]: if isinstance(data_, pd.DataFrame): return data_["ensembl_gene_id"].tolist() try: - conversion = await gene_symbol_to_ensembl_and_gene_id(symbols=data_.var_names.tolist(), taxon=taxon) + conversion = convert(ids=data_.var_names.tolist(), taxon=taxon) except json.JSONDecodeError as e: log_and_raise_error( f"Got a JSON decode error for file '{counts_matrix_filepaths}' ({e})", diff --git a/main/como/utils.py b/main/como/utils.py index 38db7d72..996adef1 100644 --- a/main/como/utils.py +++ b/main/como/utils.py @@ -3,27 +3,24 @@ import contextlib import io import sys -from collections.abc import Iterator +from collections.abc import Iterator, Sequence from pathlib import Path from typing import Any, Literal, NoReturn, TextIO, TypeVar, overload import numpy.typing as npt import pandas as pd import scanpy as sc -from fast_bioservices import BioDBNet, Output, Taxon -from fast_bioservices.pipeline import ( - determine_gene_type, - ensembl_to_gene_id_and_symbol, - gene_id_to_ensembl_and_gene_symbol, - gene_symbol_to_ensembl_and_gene_id, -) from loguru import logger from como.data_types import LOG_FORMAT, Algorithm, LogLevel +from como.pipelines.identifier import convert T = TypeVar("T") __all__ = [ + "get_missing_gene_data", "log_and_raise_error", + "num_columns", + "num_rows", "read_file", "set_up_logging", "split_gene_expression_data", @@ -124,48 +121,21 @@ def suppress_stdout() -> Iterator[None]: sys.stdout = sys.__stdout__ -async def _format_determination( - biodbnet: BioDBNet, *, requested_output: Output | list[Output], input_values: list[str], taxon: Taxon -) -> pd.DataFrame: - """Determine the data type of the given input values (i.e., Entrez Gene ID, Gene Symbol, etc.). +def get_missing_gene_data(values: Sequence[str] | pd.DataFrame | sc.AnnData, taxon_id: int | str) -> pd.DataFrame: + """Get missing gene data from a given set of values. - Args: - biodbnet: The BioDBNet to use for determination - requested_output: The data type to generate (of type `Output`) - input_values: The input values to determine - taxon: The Taxon ID - - Returns: - A pandas DataFrame + This function will attempt to find gene identifiers in the provided values and convert them to a DataFrame + containing "entrez_gene_id", "ensembl_gene_id", and "gene_symbol" + :param values: The values to extract gene identifiers from. + This can be a list of strings, a pandas DataFrame, or a scanpy AnnData object. + :param taxon_id: The taxonomic identifier to use for gene consversion + :return: A DataFrame containing "entrez_gene_id", "ensembl_gene_id", and "gene_symbol" for the provided values """ - requested_output = [requested_output] if isinstance(requested_output, Output) else requested_output - coercion = (await biodbnet.db_find(values=input_values, output_db=requested_output, taxon=taxon)).drop( - columns=["Input Type"] - ) - coercion.columns = pd.Index(["input_value", *[o.value.replace(" ", "_").lower() for o in requested_output]]) - return coercion - - -async def get_missing_gene_data( # noqa: C901 - values: list[str] | pd.DataFrame | sc.AnnData, taxon_id: int | str | Taxon -) -> pd.DataFrame: - if isinstance(values, list) and not isinstance( - values, pd.DataFrame - ): # second isinstance required for static type check to be happy - gene_type = await determine_gene_type(values) - if all(v == "gene_symbol" for v in gene_type.values()): - return await gene_symbol_to_ensembl_and_gene_id(values, taxon=taxon_id) - elif all(v == "ensembl_gene_id" for v in gene_type.values()): - return await ensembl_to_gene_id_and_symbol(ids=values, taxon=taxon_id) - elif all(v == "entrez_gene_id" for v in gene_type.values()): - return await gene_id_to_ensembl_and_gene_symbol(ids=values, taxon=taxon_id) - else: - log_and_raise_error( - message="Gene data must be of the same type (i.e., all Ensembl, Entrez, or Gene Symbols)", - error=ValueError, - level=LogLevel.CRITICAL, - ) + # second isinstance required for static type check to be happy + # if isinstance(values, list) and not isinstance(values, pd.DataFrame): + if isinstance(values, list): + return convert(ids=values, taxon=taxon_id) elif isinstance(values, pd.DataFrame): # raise error if duplicate column names exist if any(values.columns.duplicated(keep=False)): @@ -183,17 +153,17 @@ async def get_missing_gene_data( # noqa: C901 if values.index.name is not None: names.append(str(values.index.name)) if "gene_symbol" in names: - return await get_missing_gene_data( + return get_missing_gene_data( values["gene_symbol"].tolist() if "gene_symbol" in values.columns else values.index.tolist(), taxon_id=taxon_id, ) elif "entrez_gene_id" in names: - return await get_missing_gene_data( + return get_missing_gene_data( values["entrez_gene_id"].tolist() if "entrez_gene_id" in values.columns else values.index.tolist(), taxon_id=taxon_id, ) elif "ensembl_gene_id" in names: - return await get_missing_gene_data( + return get_missing_gene_data( values["ensembl_gene_id"].tolist() if "ensembl_gene_id" in values.columns else values.index.tolist(), taxon_id=taxon_id, ) @@ -315,11 +285,21 @@ def _listify(value: T | list[T]) -> list[T]: return value if isinstance(value, list) else [value] -def _num_rows(item: pd.DataFrame | npt.NDArray) -> int: +def num_rows(item: pd.DataFrame | npt.NDArray) -> int: + """Return the number of rows in an object. + + :param item: The object to check the number of rows of + :return: The number of rows in the provided object + """ return item.shape[0] -def _num_columns(item: pd.DataFrame | npt.NDArray) -> int: +def num_columns(item: pd.DataFrame | npt.NDArray) -> int: + """Return the number of columns in an object. + + :param item: The object to check the number of columns of + :return: The number of columns in the provided object + """ return item.shape[1] diff --git a/pyproject.toml b/pyproject.toml index 070be7c5..ede17cb1 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -9,9 +9,9 @@ requires-python = ">=3.11,<3.14" dependencies = [ "aioftp>=0.23.1", "anndata>=0.12.0", + "bioservices>=1.12.1", "cobamp@git+https://github.com/JoshLoecker/cobamp@master", "cobra>=0.28.0", - "fast-bioservices>=0.3.9", "joypy>=0.2.6", "kaleido>=1.0.0", "loguru>=0.7.2", diff --git a/tests/test_proteomics.py b/tests/test_proteomics.py index defb0fef..0f38be27 100644 --- a/tests/test_proteomics.py +++ b/tests/test_proteomics.py @@ -2,11 +2,11 @@ import aioftp import pytest - from como.proteomics.Crux import MZMLtoSQT, RAWtoMZML, SQTtoCSV from como.proteomics.FileInformation import FileInformation from como.proteomics.FTPManager import Download, Reader, aioftp_client from como.proteomics.proteomics_preprocess import ParseCSVInput, PopulateInformation + from tests.fixtures.fixture_ftp_server import fixture_ftp_server, ftp_file_names diff --git a/tests/unit/test_identifier_convert.py b/tests/unit/test_identifier_convert.py new file mode 100644 index 00000000..72118877 --- /dev/null +++ b/tests/unit/test_identifier_convert.py @@ -0,0 +1,274 @@ +# tests/test_gene_conversion.py +from __future__ import annotations + +import importlib +import sys +import types +from dataclasses import dataclass + +import pandas as pd +import pytest + +MODULE_NAME = "como.pipelines.identifier" + + +@pytest.fixture +def mod(monkeypatch): + """Import como in a way that does NOT require bioservices to be installed (we stub it before import). + + If bioservices *is* installed, this still keeps tests hermetic and avoids + any accidental network calls. + """ + # Stub bioservices.mygeneinfo.MyGeneInfo so importing the module works + bioservices = types.ModuleType("bioservices") + mygeneinfo = types.ModuleType("bioservices.mygeneinfo") + + class DummyMyGeneInfo: + def __init__(self, cache: bool = True): + self.cache = cache + + def get_queries(self, **kwargs): + raise AssertionError( + "DummyMyGeneInfo.get_queries was called unexpectedly. " + "Patch mod.MyGeneInfo or use _get_conversion tests with a fake info object." + ) + + mygeneinfo.MyGeneInfo = DummyMyGeneInfo + bioservices.mygeneinfo = mygeneinfo + + monkeypatch.setitem(sys.modules, "bioservices", bioservices) + monkeypatch.setitem(sys.modules, "bioservices.mygeneinfo", mygeneinfo) + + # Ensure a clean import each test + if MODULE_NAME in sys.modules: + del sys.modules[MODULE_NAME] + + return importlib.import_module(MODULE_NAME) + + +def test_determine_gene_type_accepts_single_string(mod): + assert mod.determine_gene_type("1017") == {"1017": "entrezgene"} + + +def test_determine_gene_type_classifies_common_formats_and_float(mod): + # Includes a float to exercise the float-specific split(".")[0] branch. + out = mod.determine_gene_type(["1017", "ENSG00000141510", "TP53", 123.0]) + + assert out["1017"] == "entrezgene" + assert out["ENSG00000141510"] == "ensembl.gene" + assert out["TP53"] == "symbol" + # float 123.0 -> "123" + assert out["123"] == "entrezgene" + + +def test_determine_gene_type_ensembl_format_requires_ens_prefix_and_11_trailing_digits(mod): + # Should be Ensembl-like: starts with ENS, length > 11, last 11 chars are digits + assert mod.determine_gene_type(["ENSX00000123456"])["ENSX00000123456"] == "ensembl.gene" + # Not enough trailing digits / too short => symbol + assert mod.determine_gene_type(["ENS123"])["ENS123"] == "symbol" + # ENS but last 11 not all digits => symbol + assert mod.determine_gene_type(["ENSGABCDEFGHIJK"])["ENSGABCDEFGHIJK"] == "symbol" + + +# --------------------------------------------------------------------------- +# _get_conversion tests +# --------------------------------------------------------------------------- + + +@dataclass +class FakeInfo: + return_value: object + calls: list[dict] = None + + def __post_init__(self): # noqa: D105 + self.calls = [] + + def get_queries(self, **kwargs): + self.calls.append(kwargs) + return self.return_value + + +def test_get_conversion_raises_typeerror_when_results_not_list(mod): + info = FakeInfo(return_value={"not": "a list"}) + with pytest.raises(TypeError, match="Expected results to be a list"): + mod._get_conversion(info=info, values=["1017"], scope="entrezgene", fields="ensembl.gene,symbol", taxon="9606") + + +def test_get_conversion_raises_typeerror_when_first_item_not_dict(mod): + info = FakeInfo(return_value=["not a dict"]) + with pytest.raises(TypeError, match="Expected each result to be a dict"): + mod._get_conversion(info=info, values=["1017"], scope="entrezgene", fields="ensembl.gene,symbol", taxon="9606") + + +def test_get_conversion_calls_get_queries_with_expected_arguments(mod): + info = FakeInfo( + return_value=[ + {"query": "1017", "ensembl.gene": "ENSG00000123374", "symbol": "CDK2"}, + ] + ) + + out = mod._get_conversion( + info=info, values=["1017"], scope="entrezgene", fields="ensembl.gene,symbol", taxon="9606" + ) + + assert out == [ + {"ensembl_gene_id": "ENSG00000123374", "entrez_gene_id": "1017", "gene_symbol": "CDK2"}, + ] + + assert len(info.calls) == 1 + call = info.calls[0] + assert call["query"] == "1017" + assert call["dotfield"] is True + assert call["scopes"] == "entrezgene" + assert call["fields"] == "ensembl.gene,symbol" + assert call["species"] == "9606" + + +@pytest.mark.parametrize( + ("scope", "results", "expected"), + [ + ( + "entrezgene", + [ + {"query": "1017", "ensembl.gene": "ENSG00000123374", "symbol": "CDK2"}, + {"query": "1018", "ensembl.gene": "ENSG00000123400", "symbol": "CDK3"}, + ], + [ + {"ensembl_gene_id": "ENSG00000123374", "entrez_gene_id": "1017", "gene_symbol": "CDK2"}, + {"ensembl_gene_id": "ENSG00000123400", "entrez_gene_id": "1018", "gene_symbol": "CDK3"}, + ], + ), + ( + "ensembl.gene", + [ + {"query": "ENSG00000141510", "entrezgene": "7157", "symbol": "TP53"}, + ], + [ + {"ensembl_gene_id": "ENSG00000141510", "entrez_gene_id": "7157", "gene_symbol": "TP53"}, + ], + ), + ( + "symbol", + [ + {"query": "TP53", "ensembl.gene": "ENSG00000141510", "entrezgene": "7157"}, + ], + [ + {"ensembl_gene_id": "ENSG00000141510", "entrez_gene_id": "7157", "gene_symbol": "TP53"}, + ], + ), + ], +) +def test_get_conversion_scope_specific_mapping(mod, scope, results, expected): + info = FakeInfo(return_value=results) + out = mod._get_conversion(info=info, values=[r["query"] for r in results], scope=scope, fields="x", taxon="9606") + assert out == expected + + +# --------------------------------------------------------------------------- +# convert tests +# --------------------------------------------------------------------------- + + +def test_convert_rejects_mixed_id_types(mod): + # Mixed: Entrez-like ("1017") + symbol ("TP53") => ValueError + with pytest.raises(ValueError, match="All items in ids must be of the same type"): + mod.convert(ids=["1017", "TP53"], taxon=9606) + + +def test_convert_single_id_passes_expected_scope_fields_taxon_and_cache(monkeypatch, mod): + calls = [] + + class CapturingMyGeneInfo: + def __init__(self, cache: bool = True): + self.cache = cache + + def fake_get_conversion(*, info, values, scope, fields, taxon): + calls.append({"info": info, "values": values, "scope": scope, "fields": fields, "taxon": taxon}) + # Return one row per value + return [{"ensembl_gene_id": "ENSG_TEST", "entrez_gene_id": v, "gene_symbol": "SYM_TEST"} for v in values] + + monkeypatch.setattr(mod, "MyGeneInfo", CapturingMyGeneInfo) + monkeypatch.setattr(mod, "_get_conversion", fake_get_conversion) + + df = mod.convert(ids=1017, taxon=9606, cache=False) + + assert isinstance(df, pd.DataFrame) + assert set(df.columns) == {"ensembl_gene_id", "entrez_gene_id", "gene_symbol"} + assert len(df) == 1 + assert df.loc[0, "entrez_gene_id"] == "1017" + assert df.loc[0, "ensembl_gene_id"] == "ENSG_TEST" + assert df.loc[0, "gene_symbol"] == "SYM_TEST" + + assert len(calls) == 1 + call = calls[0] + assert isinstance(call["info"], CapturingMyGeneInfo) + assert call["info"].cache is False + assert call["values"] == ["1017"] + assert call["scope"] == "entrezgene" + assert call["taxon"] == "9606" + + # Fields are computed via set arithmetic; order is not guaranteed. + assert set(call["fields"].split(",")) == {"ensembl.gene", "symbol"} + + +def test_convert_chunks_inputs_over_1000(monkeypatch, mod): + calls = [] + + class CapturingMyGeneInfo: + def __init__(self, cache: bool = True): + self.cache = cache + + def fake_get_conversion(*, info, values, scope, fields, taxon): + calls.append({"values_len": len(values), "scope": scope, "fields": fields, "taxon": taxon}) + return [ + {"ensembl_gene_id": f"ENSG{v.zfill(11)}", "entrez_gene_id": v, "gene_symbol": f"SYM{v}"} for v in values + ] + + monkeypatch.setattr(mod, "MyGeneInfo", CapturingMyGeneInfo) + monkeypatch.setattr(mod, "_get_conversion", fake_get_conversion) + + ids = list(range(1, 1002)) # 1001 ids => should create 2 chunks: 1000 and 1 + df = mod.convert(ids=ids, taxon="9606") + + assert len(df) == 1001 + assert set(df.columns) == {"ensembl_gene_id", "entrez_gene_id", "gene_symbol"} + + # Ensure chunking happened as expected + assert [c["values_len"] for c in calls] == [1000, 1] + for c in calls: + assert c["scope"] == "entrezgene" + assert c["taxon"] == "9606" + assert set(c["fields"].split(",")) == {"ensembl.gene", "symbol"} + + # Spot-check first and last rows keep ordering + assert df.loc[0, "entrez_gene_id"] == "1" + assert df.loc[0, "gene_symbol"] == "SYM1" + assert df.loc[1000, "entrez_gene_id"] == "1001" + assert df.loc[1000, "gene_symbol"] == "SYM1001" + + +def test_convert_symbol_scope_fields_exclude_symbol(monkeypatch, mod): + calls = [] + + class CapturingMyGeneInfo: + def __init__(self, cache: bool = True): + self.cache = cache + + def fake_get_conversion(*, info, values, scope, fields, taxon): + calls.append({"scope": scope, "fields": fields, "taxon": taxon, "values": values}) + # Return minimal row(s) + return [{"ensembl_gene_id": None, "entrez_gene_id": None, "gene_symbol": v} 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