Source code for RIAssigner.main

import click

from RIAssigner.cli import create_method, load_data


@click.group()

[docs]
def main():
    """Command line interface for the RIAssigner library."""
    pass



@main.command()
@click.option(
    "--reference",
    required=True,
    type=(str, str, str),
    help="""Reference dataset containing retention times and indices.
              Path to msp, csv, tsv/tabular or parquet file, filetype and retention time unit.""",
)
@click.option(
    "--query",
    required=True,
    type=(str, str, str),
    help="""Query dataset for which to compute retention indices.
              Path to msp, csv, tsv/tabular or parquet file, filetype and retention time unit.""",
)
@click.option(
    "--method",
    required=True,
    type=click.Choice(["kovats", "cubicspline"]),
    help="Computation method for RI.",
)
@click.option("--output", required=True, type=str, help="Output filename.")

[docs]
def compute(reference, query, method, output):
    """Compute retention indices for a query dataset using a reference dataset."""
    query_data = load_data(*query)
    reference_data = load_data(*reference)
    method_instance = create_method(method)
    retention_indices = method_instance.compute(query_data, reference_data)
    query_data.retention_indices = retention_indices
    query_data.write(output)



@main.command("ri-from-comment")
@click.option(
    "--query",
    required=True,
    type=(str, str, str),
    help="""Query dataset from which to read retention indices.
              Path to msp, csv, tsv/tabular or parquet file, filetype and retention time unit.""",
)
@click.option(
    "--ri-source",
    required=True,
    type=str,
    help="Key used in the comment field to identify the retention index value.",
)
@click.option("--output", required=True, type=str, help="Output filename.")

[docs]
def ri_from_comment(query, ri_source, output):
    """Read retention indices from the comment field of a query dataset."""
    query_data = load_data(*query)
    query_data.init_ri_from_comment(ri_source)
    query_data.write(output)



if __name__ == "__main__":
    main()
Source code for RIAssigner.__main__

Source code for RIAssigner.main
