Mercurial > repos > recetox > matchms_formatter
view formatter.py @ 4:966b4134ad12 draft
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 5661cf2406e0616d7b2f4bee1b57ec43716088de
author | recetox |
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date | Tue, 18 Oct 2022 11:02:18 +0000 |
parents | 574c6331e9db |
children | 1b09315a3f87 |
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import click from matchms.importing import scores_from_json from pandas import DataFrame def create_long_table(data: DataFrame, value_id: str) -> DataFrame: """Convert the table from compact into long format. See DataFrame.melt(...). Args: data (DataFrame): The data table to convert. value_id (str): The name to assign to the added column through conversion to long format. Returns: DataFrame: Table in long format. """ return data.transpose().melt(ignore_index=False, var_name='compound', value_name=value_id) def join_df(x: DataFrame, y: DataFrame, on=[], how="inner") -> DataFrame: """Shortcut functions to join to dataframes on columns and index Args: x (DataFrame): Table X y (DataFrame): Table Y on (list, optional): Columns on which to join. Defaults to []. how (str, optional): Join method, see DataFrame.join(...). Defaults to "inner". Returns: DataFrame: Joined dataframe. """ df_x = x.set_index([x.index] + on) df_y = y.set_index([y.index] + on) combined = df_x.join(df_y, how=how) return combined def get_top_k_matches(data: DataFrame, k: int) -> DataFrame: """Function to get top k matches from dataframe with scores. Args: data (DataFrame): A table with score column. k (int): Number of top scores to retrieve. Returns: DataFrame: Table containing only the top k best matches for each compound. """ return data.groupby(level=0, group_keys=False).apply(DataFrame.nlargest, n=k, columns=['score']) def filter_thresholds(data: DataFrame, t_score: float, t_matches: float) -> DataFrame: """Filter a dataframe with scores and matches to only contain values above specified thresholds. Args: data (DataFrame): Table to filter. t_score (float): Score threshold. t_matches (float): Matches threshold. Returns: DataFrame: Filtered dataframe. """ filtered = data[data['score'] > t_score] filtered = filtered[filtered['matches'] > t_matches] return filtered def scores_to_dataframes(scores): """Unpack scores from matchms.scores into two dataframes of scores and matches. Args: scores (matchms.scores): matchms.scores object. Returns: DataFrame: Scores DataFrame: Matches """ query_names = [spectra.metadata['compound_name'] for spectra in scores.queries] reference_names = [spectra.metadata['compound_name'] for spectra in scores.references] dataframe_scores = DataFrame(data=[entry["score"] for entry in scores.scores], index=reference_names, columns=query_names) dataframe_matches = DataFrame(data=[entry["matches"] for entry in scores.scores], index=reference_names, columns=query_names) return dataframe_scores, dataframe_matches def load_data(scores_filename: str) -> DataFrame: """Load data from filenames and join on compound id. Args: scores_filename (str): Path to json file with serialized scores. Returns: DataFrame: Joined dataframe on compounds containing scores and matches in long format. """ scores = scores_from_json(scores_filename) scores, matches = scores_to_dataframes(scores) scores_long = create_long_table(scores, 'score') matches_long = create_long_table(matches, 'matches') combined = join_df(matches_long, scores_long, on=['compound'], how='inner') return combined @click.group() @click.option('--sf', 'scores_filename', type=click.Path(exists=True), required=True) @click.option('--o', 'output_filename', type=click.Path(writable=True), required=True) @click.pass_context def cli(ctx, scores_filename, output_filename): ctx.ensure_object(dict) ctx.obj['data'] = load_data(scores_filename) pass @cli.command() @click.option('--st', 'scores_threshold', type=float, required=True) @click.option('--mt', 'matches_threshold', type=float, required=True) @click.pass_context def get_thresholded_data(ctx, scores_threshold, matches_threshold): result = filter_thresholds(ctx.obj['data'], scores_threshold, matches_threshold) return result @cli.command() @click.option('--k', 'k', type=int, required=True) @click.pass_context def get_top_k_data(ctx, k): result = get_top_k_matches(ctx.obj['data'], k) return result @cli.result_callback() def write_output(result: DataFrame, scores_filename, output_filename): result = result.reset_index().rename(columns={'level_0': 'query', 'compound': 'reference'}) result.to_csv(output_filename, sep="\t", index=False) if __name__ == '__main__': cli(obj={})