diff --git a/.github/workflows/python-app.yml b/.github/workflows/python-app.yml index e4452b5..2904eaa 100644 --- a/.github/workflows/python-app.yml +++ b/.github/workflows/python-app.yml @@ -18,7 +18,8 @@ jobs: steps: - - uses: actions/checkout@v4 + - name: Checkout code with submodules + uses: actions/checkout@v4 - name: Set up Python uses: actions/setup-python@v5 @@ -37,3 +38,4 @@ jobs: - name: Test with pytest run: | poetry run pytest + working-directory: ${{ github.workspace }} diff --git a/.gitmodules b/.gitmodules new file mode 100644 index 0000000..e69de29 diff --git a/README.md b/README.md index 3dec6e3..a320dfd 100644 --- a/README.md +++ b/README.md @@ -1 +1,29 @@ -# pairwise_compare \ No newline at end of file +# Pairwise Compare +This tool allows the user to compare groups of data specified in a tidy-wide pandas dataframe with ease. +In this repo the capabilities of the PairwiseCompareManger are shown through examples using a dataset from the [nf1_schwann_cell_painting_data](https://github.com/WayScience/nf1_schwann_cell_painting_data). +These examples can be found in the docs. +Although, most of the development efforts can be found in the `src` folder. +Users should almost exclusively interact with the PairwiseCompareManager, however, there may be rare exceptions. +If you choose to interact with another component of the tool, then there will be less input validation safeguards available. + +## Data Formats +When passing arguments to the `PairwiseCompareManager` you can specify the columns that remain the same in each group-to-group comparison, and the columns that will be different in these comparisons. +These columns are parameterized by `_same_columns` and `_different_columns`, respectively. +The column values in these columns uniquely define each group. +During pairwise comparisons of groups, all of the column values of the columns specified in `_same_columns` will be the same between both groups compared for all paired combinations of groups. +Likewise, all of the column values of the columns specified in `_different_columns` will be different between both groups compared for all paired combinations of groups. + +One of the following column arguments conditions must be satisified when using the `PairwiseCompareManager`: +1. `_same_columns` must include at least one list element if `_different_columns` has less than two list elements. +2. `_different_columns` must contain one or more list elements. +3. `_same_columns` and `_different_columns` should not contain any of the same columns. + +## Limitations +1. Input validation is enforced in the `PairwiseCompareManager` and `PairwiseCompare` classes. +2. Additional column values are not tracked aside from columns used to compare groups (_same_columns, _different_columns). +3. Output and input python data structures are limited. +4. All of the data, in the supplied pandas dataframe, is used to compute comparisons. + +## Extensibility +This tool compares features between any two groups of a tidy-wide pandas dataframe. +To incorporate additional comparators for making comparisons, you must introduce the functionality as a class and inherit from the `Comparator` class (See `Comparator.py` for details). diff --git a/data/Plate_4_bulk_feature_selected.parquet b/data/Plate_4_bulk_feature_selected.parquet new file mode 100644 index 0000000..4052d9a Binary files /dev/null and b/data/Plate_4_bulk_feature_selected.parquet differ diff --git a/docs/example_pairwise_comparisons.ipynb b/docs/example_pairwise_comparisons.ipynb new file mode 100644 index 0000000..a35af50 --- /dev/null +++ b/docs/example_pairwise_comparisons.ipynb @@ -0,0 +1,1077 @@ +{ + "cells": [ + { + "cell_type": "markdown", + "metadata": { + "jukit_cell_id": "iPcbHzi4Te" + }, + "source": [ + "# Examples of using the PairwiseCompareManager\n", + "This notebook shows examples on the NF1 dataset of how to compare instances of different groups.\n", + "Each instance is a unique well with Schwann Cells." + ] + }, + { + "cell_type": "code", + "execution_count": 1, + "metadata": { + "execution": { + "iopub.execute_input": "2024-11-21T17:08:48.308492Z", + "iopub.status.busy": "2024-11-21T17:08:48.308382Z", + "iopub.status.idle": "2024-11-21T17:08:48.503263Z", + "shell.execute_reply": "2024-11-21T17:08:48.502921Z" + }, + "jukit_cell_id": "JlHVCFc6jg" + }, + "outputs": [], + "source": [ + "import pathlib\n", + "import sys\n", + "\n", + "import pandas as pd" + ] + }, + { + "cell_type": "markdown", + "metadata": { + "jukit_cell_id": "D89Os0yFLC" + }, + "source": [ + "# Custom Imports" + ] + }, + { + "cell_type": "code", + "execution_count": 2, + "metadata": { + "execution": { + "iopub.execute_input": "2024-11-21T17:08:48.504943Z", + "iopub.status.busy": "2024-11-21T17:08:48.504749Z", + "iopub.status.idle": "2024-11-21T17:08:48.507703Z", + "shell.execute_reply": "2024-11-21T17:08:48.507435Z" + }, + "jukit_cell_id": "KnQdvFxPkd" + }, + "outputs": [], + "source": [ + "from comparators.PearsonsCorrelation import PearsonsCorrelation\n", + "from comparison_tools.PairwiseCompareManager import PairwiseCompareManager" + ] + }, + { + "cell_type": "markdown", + "metadata": { + "jukit_cell_id": "fIxGUGaKkR" + }, + "source": [ + "# Inputs" + ] + }, + { + "cell_type": "code", + "execution_count": 3, + "metadata": { + "execution": { + "iopub.execute_input": "2024-11-21T17:08:48.508823Z", + "iopub.status.busy": "2024-11-21T17:08:48.508707Z", + "iopub.status.idle": "2024-11-21T17:08:48.562915Z", + "shell.execute_reply": "2024-11-21T17:08:48.562585Z" + }, + "jukit_cell_id": "dlU1p2c9cE" + }, + "outputs": [], + "source": [ + "# Paths to original nuclear speckle data\n", + "data_dir = pathlib.Path(\"../data\").resolve(strict=True)\n", + "\n", + "plate4df = pd.read_parquet(data_dir / \"Plate_4_bulk_feature_selected.parquet\")" + ] + }, + { + "cell_type": "markdown", + "metadata": { + "jukit_cell_id": "ecmR6GvGEY" + }, + "source": [ + "# Process Plate 4\n", + "Each instance (row) represents a unique well." + ] + }, + { + "cell_type": "code", + "execution_count": 4, + "metadata": { + "execution": { + "iopub.execute_input": "2024-11-21T17:08:48.564275Z", + "iopub.status.busy": "2024-11-21T17:08:48.564115Z", + "iopub.status.idle": "2024-11-21T17:08:48.575822Z", + "shell.execute_reply": "2024-11-21T17:08:48.575542Z" + }, + "jukit_cell_id": "gQ5lHlQ04X" + }, + "outputs": [ + { + "data": { + "text/html": [ + "
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" + ], + "text/plain": [ + " Metadata_WellRow Metadata_WellCol Metadata_gene_name Metadata_genotype \\\n", + "0 B 2 NF1 WT \n", + "1 B 3 NF1 WT \n", + "2 B 4 NF1 WT \n", + "3 B 5 NF1 WT \n", + "4 B 6 NF1 WT \n", + "\n", + " Metadata_seed_density Metadata_siRNA Metadata_RNAiMax \\\n", + "0 1000 No siRNA 0 \n", + "1 1000 Scramble 1 \n", + "2 1000 Scramble 1 \n", + "3 1000 No siRNA 0 \n", + "4 1000 Scramble 1 \n", + "\n", + " Metadata_Concentration Metadata_Plate Metadata_Well ... \\\n", + "0 0.000 Plate_4 B2 ... \n", + "1 0.050 Plate_4 B3 ... \n", + "2 0.005 Plate_4 B4 ... \n", + "3 0.000 Plate_4 B5 ... \n", + "4 0.005 Plate_4 B6 ... \n", + "\n", + " Nuclei_Texture_InverseDifferenceMoment_DAPI_3_00_256 \\\n", + "0 -0.165689 \n", + "1 -0.960711 \n", + "2 1.910170 \n", + "3 2.573592 \n", + "4 0.929752 \n", + "\n", + " Nuclei_Texture_InverseDifferenceMoment_DAPI_3_01_256 \\\n", + "0 -0.446846 \n", + "1 -1.438404 \n", + "2 1.887803 \n", + "3 2.273321 \n", + "4 1.058821 \n", + "\n", + " 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-0.996690 \n", + "\n", + " Nuclei_Texture_SumEntropy_DAPI_3_03_256 \\\n", + "0 -1.448158 \n", + "1 1.306905 \n", + "2 -1.806753 \n", + "3 -1.312691 \n", + "4 0.151230 \n", + "\n", + " Nuclei_Texture_SumVariance_DAPI_3_01_256 \n", + "0 0.031227 \n", + "1 0.344522 \n", + "2 0.169433 \n", + "3 -0.182742 \n", + "4 2.010409 \n", + "\n", + "[5 rows x 1182 columns]" + ] + }, + "execution_count": 4, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "plate4df[\"Metadata_siRNA\"] = plate4df[\"Metadata_siRNA\"].fillna(\"No siRNA\")\n", + "\n", + "feat_cols = plate4df.columns[~plate4df.columns.str.contains(\"Metadata\")].tolist()\n", + "\n", + "plate4df.head()" + ] + }, + { + "cell_type": "code", + "execution_count": 5, + "metadata": { + "execution": { + "iopub.execute_input": "2024-11-21T17:08:48.605253Z", + "iopub.status.busy": "2024-11-21T17:08:48.604917Z", + "iopub.status.idle": "2024-11-21T17:08:48.607235Z", + "shell.execute_reply": "2024-11-21T17:08:48.606956Z" + }, + "jukit_cell_id": "ybX13ZBK8Q" + }, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\n", + "Input Dataframe shape: (60, 1182)\n", + "\n" + ] + } + ], + "source": [ + "print(f\"\\nInput Dataframe shape: {plate4df.shape}\\n\")" + ] + }, + { + "cell_type": "markdown", + "metadata": { + "jukit_cell_id": "C6AaBtUOCj" + }, + "source": [ + "# siRNA Comparisons\n", + "In this dataset, each instance (row) corresponds to a well.\n", + "When using the PairwiseCompareManager the _same_columns and _different_columns parameters must follow three conditions:\n", + "1. _same_columns must include at least one list element if _different_columns has less than two list elements.\n", + "2. _different_columns must contain one or more list elements.\n", + "3. _same_columns and _different_columns should not contain any of the same columns." + ] + }, + { + "cell_type": "markdown", + "metadata": { + "jukit_cell_id": "6gx14BlSwz" + }, + "source": [ + "## Compare between wells and siRNA treatments with the same concentration" + ] + }, + { + "cell_type": "code", + "execution_count": 6, + "metadata": { + "execution": { + "iopub.execute_input": "2024-11-21T17:08:48.608235Z", + "iopub.status.busy": "2024-11-21T17:08:48.608136Z", + "iopub.status.idle": "2024-11-21T17:09:10.774706Z", + "shell.execute_reply": "2024-11-21T17:09:10.774353Z" + }, + "jukit_cell_id": "CRa8vLBRj8" + }, + "outputs": [], + "source": [ + "pearsons_comparator = PearsonsCorrelation()\n", + "\n", + "comparer = PairwiseCompareManager(\n", + " _df=plate4df.copy(),\n", + " _comparator=pearsons_comparator,\n", + " _different_columns=[\"Metadata_Concentration\", \"Metadata_Well\"],\n", + " _feat_cols=feat_cols,\n", + ")\n", + "\n", + "micdf = comparer()" + ] + }, + { + "cell_type": "code", + "execution_count": 7, + "metadata": { + "execution": { + "iopub.execute_input": "2024-11-21T17:09:10.776378Z", + "iopub.status.busy": "2024-11-21T17:09:10.776248Z", + "iopub.status.idle": 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"output_type": "stream", + "text": [ + "\n", + "Output Dataframe shape: (135, 3)\n", + "\n" + ] + } + ], + "source": [ + "print(f\"\\nOutput Dataframe shape: {micdf.shape}\\n\")" + ] + }, + { + "cell_type": "code", + "execution_count": 17, + "metadata": { + "execution": { + "iopub.execute_input": "2024-11-21T17:09:14.922522Z", + "iopub.status.busy": "2024-11-21T17:09:14.922421Z", + "iopub.status.idle": "2024-11-21T17:09:14.924592Z", + "shell.execute_reply": "2024-11-21T17:09:14.924252Z" + }, + "jukit_cell_id": "8G7ZiPRvd8" + }, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Output Dataframe Columns:\n", + "['pearsons_correlation', 'Metadata_siRNA__posthoc_group0', 'Metadata_siRNA__posthoc_group1']\n" + ] + } + ], + "source": [ + "print(f\"Output Dataframe Columns:\\n{micdf.columns.tolist()}\")" + ] + } + ], + "metadata": { + "anaconda-cloud": {}, + "kernelspec": { + "display_name": "python", + "language": "python", + "name": "python3" + }, + 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b/pyproject.toml @@ -0,0 +1,33 @@ +[tool.poetry] +name = "pairwise-compare" +version = "0.1.0" +description = "" +authors = ["Your Name "] +license = "CC0 1.0 Universal" +readme = "README.md" + +packages = [ + { include = "comparison_tools", from = "src" }, + { include = "comparators", from = "src" }, +] + +[tool.poetry.dependencies] +python = ">=3.10,<=3.11" +pathlib2 = "^2.3.7.post1" +pandas = "^2.2.3" +pyarrow = "^18.0.0" +setuptools = ">=14.0" +numpy = "^2.1.3" + + +[tool.poetry.group.dev.dependencies] +pytest = "^8.3.3" +pynvim = "^0.5.1" +ipython = "^8.29.0" +matplotlib = "^3.9.2" +pylint = "^3.3.1" +notebook = "^7.2.2" + +[build-system] +requires = ["poetry-core"] +build-backend = "poetry.core.masonry.api" diff --git a/src/comparators/Comparator.py b/src/comparators/Comparator.py new file mode 100644 index 0000000..f8ca65e --- /dev/null +++ b/src/comparators/Comparator.py @@ -0,0 +1,41 @@ +from abc import ABC, abstractmethod +from collections import defaultdict + +import pandas as pd + + +class Comparator(ABC): + """ + This is a template class for how comparator modules should be structured to make comparisons. + When inheriting from this template class ensure this class's constructor is called. + """ + + def __init__(self): + """ + Store comparisons in self._comparisons to eventually be converted to a pandas datafram, where: + 1. Each key is a column name. + 2. The index at each position in each list corresponds to a row. + """ + + self._comparisons = defaultdict(list) + + @property + def comparisons(self): + return self._comparisons + + @abstractmethod + def save_groups(self, _group_cols: list[str], **_groups: dict[str, pd.DataFrame]): + """ + Save tracked column values defining comparison groups. + Tracked columns include columns used to compare groups. + """ + pass + + @abstractmethod + def __call__(self, _group0: pd.DataFrame, _group1: pd.DataFrame): + """ + This function is intended for: + 1. Comparing the two dataframes. + 2. Saving the result in the self._comparisons data structure, which is later converted to a pandas dataframe. + """ + pass diff --git a/src/comparators/PearsonsCorrelation.py b/src/comparators/PearsonsCorrelation.py new file mode 100644 index 0000000..58e5a42 --- /dev/null +++ b/src/comparators/PearsonsCorrelation.py @@ -0,0 +1,58 @@ +from collections import defaultdict +from typing import Optional + +import numpy as np +import pandas as pd +from comparators.Comparator import Comparator + + +class PearsonsCorrelation(Comparator): + """Computes and stores group and Pearsons Correlation data between paired groups.""" + + def __init__(self, _comparison_name: str = "pearsons_correlation"): + + super().__init__() + + self._comparison_name = _comparison_name + + def _preprocess_data(self): + self._group0, self._group1 = self._group0.values, self._group1.values + + def save_groups(self, _group_cols: list[str], **_groups: dict[str, pd.DataFrame]): + """Save column values defining comparison groups""" + + comparison_count = self._group0.shape[0] * self._group1.shape[0] + + for idx, col in enumerate(_group_cols): + for group_name, group in _groups.items(): + if len(_group_cols) > 1: + self._comparisons[f"{col}__{group_name}"].extend( + [group[idx]] * comparison_count + ) + else: + self._comparisons[f"{col}__{group_name}"].extend( + [group] * comparison_count + ) + + @property + def comparisons(self): + return self._comparisons + + def __call__(self, _group0: pd.DataFrame, _group1: pd.DataFrame): + + self._group0, self._group1 = _group0, _group1 + self._preprocess_data() + + group0_centered = self._group0 - self._group0.mean(axis=1, keepdims=True) + group1_centered = self._group1 - self._group1.mean(axis=1, keepdims=True) + + dot_products = np.dot(group0_centered, group1_centered.T) + + group0_norms = np.linalg.norm(group0_centered, axis=1, keepdims=True) + group1_norms = np.linalg.norm(group1_centered, axis=1, keepdims=True) + + norm_products = np.dot(group0_norms, group1_norms.T) + + correlations = (dot_products / norm_products).flatten() + + self._comparisons[self._comparison_name].extend(correlations.tolist()) diff --git a/src/comparators/__init__.py b/src/comparators/__init__.py new file mode 100644 index 0000000..e69de29 diff --git a/src/comparison_tools/PairwiseCompare.py b/src/comparison_tools/PairwiseCompare.py new file mode 100644 index 0000000..11a9eba --- /dev/null +++ b/src/comparison_tools/PairwiseCompare.py @@ -0,0 +1,273 @@ +import warnings +from collections.abc import Iterable +from itertools import combinations, product +from typing import Optional + +import pandas as pd +from comparators.Comparator import Comparator + + +class PairwiseCompare: + """ + Compute inter or intra group comparisons between objects. + """ + + def __init__( + self, + _df: pd.DataFrame, + _comparator: Comparator, + _antehoc_group_cols: list[str], + _posthoc_group_cols: list[str], + _feat_cols: list[str], + _one_different_comparison: bool = False, + _drop_cols: Optional[list[str]] = None, + ): + """ + Perform Input validation and initializations. + + Parameters + ---------- + _df: + Contains the features and group columns to use for comparing paired data. + + _comparator: + Defines how to perform and save comparisons. + + _antehoc_group_cols: + Columns to groupby before organizing by _posthoc_group_cols. + + _feat_cols: + Feature columns for creating comparisons. + + _posthoc_group_cols: + Columns to groupby after organizing by _antehoc_group_cols. + + _one_different_comparison: + Type of comparison. If True, only one column value needs to be different between two groups for both group to be considered different. + Otherwise, all column values need to be different for both groups to be considered different. + + _drop_cols: + Columns to not save in the final output. + """ + + if not isinstance(_df, pd.DataFrame): + raise TypeError("Expected a Pandas DataFrame.") + + if not isinstance(_comparator, Comparator): + raise TypeError("Expected type Comparator.") + + self.__is_iterable_with_strings(_antehoc_group_cols) + self.__is_iterable_with_strings(_posthoc_group_cols) + self.__is_iterable_with_strings(_feat_cols) + + if _df.empty: + raise ValueError("DataFrame is empty") + + missing_cols = ( + set(_antehoc_group_cols) | set(_posthoc_group_cols) | set(_feat_cols) + ) - set(_df.columns) + + if missing_cols: + raise ValueError(f"Missing columns {missing_cols}") + + if any(not pd.api.types.is_numeric_dtype(_df[col].dtype) for col in _feat_cols): + raise TypeError( + "At least one of the feature columns is not a numerical data type." + ) + + if _df.isna().any().any(): + warnings.warn("DataFrame contains NaNs") + + if not _drop_cols: + self.__drop_cols = [] + + else: + self.__is_iterable_with_strings(_drop_cols) + self.__drop_cols = _drop_cols + + self.__df = _df + self.__comparator = _comparator + self.__feat_cols = _feat_cols + self.__one_different_comparison = _one_different_comparison + + group_suffixes = ("_group0", "_group1") + + self.__posthoc_group_names = [f"posthoc{suffix}" for suffix in group_suffixes] + self.__antehoc_group_names = [f"antehoc{suffix}" for suffix in group_suffixes] + + self.__antehoc_group_cols = _antehoc_group_cols + self.__posthoc_group_cols = _posthoc_group_cols + + self.__filtered_antehoc_group_cols = self.__get_group_fields( + _group_cols=self.__antehoc_group_cols, + ) + + self.__filtered_posthoc_group_cols = self.__get_group_fields( + _group_cols=self.__posthoc_group_cols, + ) + + def __warn_empty_comparisons(self, _comparison_type_name): + + warnings.warn(f"{_comparison_type_name} were empty", UserWarning) + + def __is_iterable_with_strings(self, _data_structure): + + prefix_msg = "Expected an Iterable of Strings." + + if isinstance(_data_structure, str): + raise TypeError(f"{prefix_msg} Data is of type String.") + + elif not isinstance(_data_structure, Iterable): + raise TypeError(f"{prefix_msg} Data is not an Iterable.") + + elif isinstance(_data_structure, Iterable): + if any(not isinstance(element, str) for element in _data_structure): + raise TypeError(f"{prefix_msg} Data in Iterable is not of type String.") + + def __get_group_fields(self, _group_cols): + """Get group fields after removing dropped columns.""" + + return [ + group_col for group_col in _group_cols if group_col not in self.__drop_cols + ] + + def __contains_match(self, _groups): + """Check if the same features between both groups are the same value.""" + + if not self.__one_different_comparison: + if len(self.__posthoc_group_cols) == 1: + if _groups[0] == _groups[1]: + return True + + else: + if any(_groups[0][i] == _groups[1][i] for i in range(len(_groups[0]))): + return True + + return False + + def inter_comparisons(self): + """ + Computes comparisons between two pandas rows using both post hoc and ante groups. + This is accomplished by computing comparisons between these rows in different ante groups (inter comparisons) and between all possible post hoc comparisons between those groups. + """ + + groupdf = self.__df.groupby(self.__antehoc_group_cols) + + # Retrieve keys for the ante group + gkeys = groupdf.groups.keys() + + # Find all possible combinations of size 2 ante group keys + apairs = list(combinations(gkeys, 2)) + + # Iterate through each ante group combination + for apair in apairs: + + if self.__contains_match(apair): + continue + + apair0 = apair[0] + apair1 = apair[1] + + # Avoids a future deprecation in the pandas get_group method + if not isinstance(apair0, tuple) or not isinstance(apair1, tuple): + apair0 = (apair0,) + apair1 = (apair1,) + + # Extract the keys for the first post hoc group + group0df = groupdf.get_group(apair0).copy() + group0df = group0df.groupby(self.__posthoc_group_cols)[self.__feat_cols] + group0_keys = group0df.groups.keys() + + # Extract the keys for the second post hoc group + group1df = groupdf.get_group(apair1).copy() + group1df = group1df.groupby(self.__posthoc_group_cols)[self.__feat_cols] + group1_keys = group1df.groups.keys() + + comparison_key_product = list(product(group0_keys, group1_keys)) + + if not comparison_key_product: + self.__warn_empty_comparisons(_comparison_type_name="Inter Comparisons") + continue + + # Iterate through each well group cartesian product and save the data + for ppair in comparison_key_product: + + if self.__contains_match(ppair): + continue + + ppair0 = ppair[0] + ppair1 = ppair[1] + + # Avoids a future deprecation in the pandas get_group method + if not isinstance(ppair0, tuple) or not isinstance(ppair1, tuple): + ppair0 = (ppair0,) + ppair1 = (ppair1,) + + self.__comparator( + group0df.get_group(ppair0), group1df.get_group(ppair1) + ) + + self.__comparator.save_groups( + self.__antehoc_group_cols, + **dict(zip(self.__antehoc_group_names, apair)), + ) + + self.__comparator.save_groups( + self.__posthoc_group_cols, + **dict(zip(self.__posthoc_group_names, ppair)), + ) + + def intra_comparisons(self): + """ + Computes comparisons between two pandas rows using both post hoc and ante groups. + This is accomplished by computing comparisons between these rows only in the same ante group (intra comparisons), but between different post hoc groups. + """ + + groupdf = self.__df.groupby(self.__antehoc_group_cols) + + # Retrieve keys for the ante group + akeys = groupdf.groups.keys() + + # Iterate through each ante group combination + for agroup in akeys: + + # Avoids a future deprecation in the pandas get_group method + if not isinstance(agroup, tuple): + agroup = (agroup,) + + # Extract keys for poshoc group columns + group = groupdf.get_group(agroup).copy() + group = group.groupby(self.__posthoc_group_cols)[self.__feat_cols] + group_keys = group.groups.keys() + + comparison_key_combinations = list(combinations(group_keys, 2)) + + if not comparison_key_combinations: + self.__warn_empty_comparisons(_comparison_type_name="Intra Comparisons") + continue + + # Iterate through the combinations pairs of the groups + for ppair in comparison_key_combinations: + + if self.__contains_match(ppair): + continue + + ppair0 = ppair[0] + ppair1 = ppair[1] + + # Avoids a future deprecation in the pandas get_group method + if not isinstance(ppair0, tuple) or not isinstance(ppair1, tuple): + ppair0 = (ppair0,) + ppair1 = (ppair1,) + + self.__comparator(group.get_group(ppair0), group.get_group(ppair1)) + + self.__comparator.save_groups( + self.__filtered_antehoc_group_cols, + **dict(zip(self.__antehoc_group_names, (agroup, agroup))), + ) + + self.__comparator.save_groups( + self.__filtered_posthoc_group_cols, + **dict(zip(self.__posthoc_group_names, ppair)), + ) diff --git a/src/comparison_tools/PairwiseCompareManager.py b/src/comparison_tools/PairwiseCompareManager.py new file mode 100644 index 0000000..1f595ec --- /dev/null +++ b/src/comparison_tools/PairwiseCompareManager.py @@ -0,0 +1,89 @@ +from typing import Optional + +import pandas as pd +from comparators.Comparator import Comparator + +from comparison_tools.PairwiseCompare import PairwiseCompare + + +class PairwiseCompareManager: + """ + Allows the user to make comparisons between groups in a pandas dataframe as specified by the columns defining the comparison groups. + See the function parameter descriptions of the constructor, and the README for more info. + """ + + def __init__( + self, + _df: pd.DataFrame, + _different_columns: list[str], + _feat_cols: list[str], + _comparator: Comparator, + _same_columns: Optional[list[str]] = None, + _drop_cols: Optional[list[str]] = None, + ): + """ + _df: Data to compare, which must contain the specified columns passed as arguments. All rows in this dataframe will be compared at least once. + _different_columns: The values of these columns must all be different when comparing any two groups. + _feat_cols: Feature columns to be used in comparisons from _df. + _comparator: The module to use for comparing data. + _same_columns: The values of these columns will all be the same when comparing any two groups. + _drop_cols: Columns in the final output datarame, which are excluded. + """ + + # Ensure no duplicate columns + _feat_cols = list(set(_feat_cols)) + + if _same_columns: + _same_columns = list(set(_same_columns)) + + if _different_columns: + _different_columns = list(set(_different_columns)) + + if _drop_cols: + _drop_cols = list(set(_drop_cols)) + + if _same_columns and _different_columns: + if len(set(_same_columns) & set(_different_columns)) > 0: + raise ValueError( + "_same_columns and _different_columns cannot have any columns in common." + ) + + if not _same_columns and len(_different_columns) == 1: + raise ValueError( + "Must specify at least two different columns or at least one different column and at least one same column." + ) + + if len(_feat_cols) == 0: + raise ValueError( + "You must specify at least one feature to compare between samples" + ) + + self._comparator = _comparator + + if len(_different_columns) >= 2 and not _same_columns: + pairwise_compare_obj = PairwiseCompare( + _df=_df, + _comparator=_comparator, + _antehoc_group_cols=_different_columns[:1], + _posthoc_group_cols=_different_columns[1:], + _feat_cols=_feat_cols, + _drop_cols=_drop_cols, + ) + + pairwise_compare_obj.inter_comparisons() + + elif len(_different_columns) >= 1 and len(_same_columns) >= 1: + pairwise_compare_obj = PairwiseCompare( + _df=_df, + _comparator=_comparator, + _antehoc_group_cols=_same_columns, + _posthoc_group_cols=_different_columns, + _feat_cols=_feat_cols, + _drop_cols=_drop_cols, + ) + + pairwise_compare_obj.intra_comparisons() + + def __call__(self): + """Final comparisons dataframe.""" + return pd.DataFrame(self._comparator.comparisons) diff --git a/src/comparison_tools/__init__.py b/src/comparison_tools/__init__.py new file mode 100644 index 0000000..e69de29 diff --git a/tests/test_correctness_pairwise_compare_manager.py b/tests/test_correctness_pairwise_compare_manager.py new file mode 100644 index 0000000..1e1c019 --- /dev/null +++ b/tests/test_correctness_pairwise_compare_manager.py @@ -0,0 +1,145 @@ +import pathlib +import sys + +import pandas as pd +import pytest + +from comparators.PearsonsCorrelation import PearsonsCorrelation +from comparison_tools.PairwiseCompareManager import PairwiseCompareManager + +# Paths to original nuclear speckle data +data_dir = pathlib.Path( + "data" +).resolve(strict=True) + +plate4df = pd.read_parquet(data_dir / "Plate_4_bulk_feature_selected.parquet") + +plate4df["Metadata_siRNA"] = plate4df["Metadata_siRNA"].fillna("No siRNA") + +feat_cols = plate4df.columns[~plate4df.columns.str.contains("Metadata")].tolist() + + +# Compute comparison outputs with the PairwiseCompareManager +@pytest.fixture +def test_data(request): + + case = request.param + + comparer = PairwiseCompareManager( + _df=plate4df.copy(), + _comparator=case["_comparator"], + _same_columns=case["_same_columns"], + _different_columns=case["_different_columns"], + _feat_cols=feat_cols, + _drop_cols=case["_drop_cols"], + ) + + case["_comparer"] = comparer() + + return case + + +# Specify test cases +@pytest.mark.parametrize( + "test_data", + [ + ( + { + "_comparator": PearsonsCorrelation(), + "_same_columns": ["Metadata_Concentration"], + "_different_columns": ["Metadata_siRNA", "Metadata_Well"], + "_drop_cols": ["Metadata_Concentration", "Metadata_Well"], + } + ), + ( + { + "_comparator": PearsonsCorrelation(), + "_same_columns": None, + "_different_columns": ["Metadata_siRNA", "Metadata_Well"], + "_drop_cols": None, + } + ), + ( + { + "_comparator": PearsonsCorrelation(), + "_same_columns": ["Metadata_Concentration"], + "_different_columns": ["Metadata_siRNA"], + "_drop_cols": ["Metadata_Concentration"], + } + ), + ( + { + "_comparator": PearsonsCorrelation(), + "_same_columns": ["Metadata_Concentration"], + "_different_columns": ["Metadata_siRNA"], + "_drop_cols": None, + } + ), + ], + indirect=True, +) +def test_dataframe_shape_correct(test_data: dict): + """Tests if the output dataframe contains the correct number of rows and columns.""" + + total_number_of_comparisons = 0 + + def number_of_comparisons(_df: pd.DataFrame): + """Calculate the number of expected comparisons.""" + + number_of_comparisons = 0 + + numberdf_samples = _df.shape[0] + + for first_row in range(numberdf_samples - 1): + for second_row in range(first_row + 1, numberdf_samples): + groupsdf = _df.iloc[[first_row, second_row]].copy() + if ( + not groupsdf[test_data["_different_columns"]] + .apply(lambda col: col.duplicated(keep=False)) + .any() + .any() + ): + number_of_comparisons += 1 + + return number_of_comparisons + + # Calculate the expected number of comparisons if _same_columns is specified + if test_data["_same_columns"]: + for _, urow in plate4df.drop_duplicates( + subset=test_data["_same_columns"] + ).iterrows(): + same_df = plate4df[ + ( + plate4df[test_data["_same_columns"]] + == urow[test_data["_same_columns"]] + ).all(axis=1) + ] + total_number_of_comparisons += number_of_comparisons(same_df) + + else: + total_number_of_comparisons += number_of_comparisons(plate4df) + + assert test_data["_comparer"].shape[0] == total_number_of_comparisons + + if not test_data["_drop_cols"]: + number_drop_cols = 0 + + else: + number_drop_cols = len(test_data["_drop_cols"]) + + if not test_data["_same_columns"]: + number_same_columns = 0 + + else: + number_same_columns = len(test_data["_same_columns"]) + + # There are 2 of each column, but only one comparison column + assert ( + 2 + * ( + number_same_columns + + len(test_data["_different_columns"]) + - number_drop_cols + ) + == test_data["_comparer"].shape[1] - 1 + ) diff --git a/tests/test_fault_injections_compare_manager.py b/tests/test_fault_injections_compare_manager.py new file mode 100644 index 0000000..2d615a9 --- /dev/null +++ b/tests/test_fault_injections_compare_manager.py @@ -0,0 +1,66 @@ +import pathlib +import sys + +import pandas as pd +import pytest + +from comparators.PearsonsCorrelation import PearsonsCorrelation +from comparison_tools.PairwiseCompareManager import PairwiseCompareManager + +# Paths to original nuclear speckle data +data_dir = pathlib.Path( + "data" +).resolve(strict=True) + +plate4df = pd.read_parquet(data_dir / "Plate_4_bulk_feature_selected.parquet") + +plate4df["Metadata_siRNA"] = plate4df["Metadata_siRNA"].fillna("No siRNA") + +feat_cols = plate4df.columns[~plate4df.columns.str.contains("Metadata")].tolist() + + +# Specify tests cases +@pytest.mark.parametrize( + "case", + [ + { + "_comparator": PearsonsCorrelation(), + "_same_columns": ["Metadata_Concentration"], + "_different_columns": None, + "_feat_cols": feat_cols, + "_drop_cols": ["Metadata_Concentration", "Metadata_Well"], + }, + { + "_comparator": PearsonsCorrelation(), + "_same_columns": None, + "_different_columns": ["Metadata_siRNA"], + "_feat_cols": feat_cols, + "_drop_cols": None, + }, + { + "_comparator": PearsonsCorrelation(), + "_same_columns": ["Metadata_Concentration"], + "_different_columns": ["Metadata_siRNA"], + "_feat_cols": None, + "_drop_cols": None, + }, + { + "_comparator": PearsonsCorrelation(), + "_same_columns": ["Metadata_Concentration"], + "_different_columns": ["Metadata_siRNA", "Metadata_Concentration"], + "_feat_cols": feat_cols, + "_drop_cols": None, + }, + ], +) +def test_dataframe_shape_correct(case): + # Pass the test if an exception is raised + with pytest.raises(Exception): + comparer = PairwiseCompareManager( + _df=plate4df.copy(), + _comparator=case["_comparator"], + _same_columns=case["_same_columns"], + _different_columns=case["_different_columns"], + _feat_cols=case["_feat_cols"], + _drop_cols=case["_drop_cols"], + )