diff --git a/README.md b/README.md index 392ca3ef..fc0aeddd 100644 --- a/README.md +++ b/README.md @@ -114,7 +114,7 @@ MSĀ²PIP predictions can be compared to spectra in an ### Command line interface ``` usage: ms2pip [-h] -c CONFIG_FILE [-s MGF_FILE] [-w FEATURE_VECTOR_OUTPUT] - [-r] [-x] [-t] [-n NUM_CPU] + [-r] [-x] [-m] [-t] [-n NUM_CPU] [--sqldb-uri SQLDB_URI] positional arguments: @@ -131,9 +131,14 @@ optional arguments: -r, --retention-time add retention time predictions (requires DeepLC python package) -x, --correlations calculate correlations (if MGF is given) + -m, --match-spectra match peptides to spectra based on predicted spectra + (if MGF is given) -t, --tableau create Tableau Reader file -n NUM_CPU, --num-cpu NUM_CPU number of CPUs to use (default: all available) + --sqldb-uri SQLDB_URI + use sql database of observed spectra instead of MGF + files ``` ### Input files diff --git a/ms2pip/__main__.py b/ms2pip/__main__.py index a728aff1..77818239 100644 --- a/ms2pip/__main__.py +++ b/ms2pip/__main__.py @@ -39,7 +39,7 @@ def argument_parser(): action="store", required=True, dest="config_file", - help="config file", + help="Configuration file: text-based (extensions `.txt`, `.config`, or `.ms2pip`) or TOML (extension `.toml`).", ) parser.add_argument( "-s", "--spectrum-file", diff --git a/ms2pip/config_parser.py b/ms2pip/config_parser.py index d837dc8e..d162ce2c 100644 --- a/ms2pip/config_parser.py +++ b/ms2pip/config_parser.py @@ -105,10 +105,14 @@ def load(self, filepath=None, config_format=None): if config_format == "toml": self._load_toml() - elif config_format in ("txt", "config"): + elif config_format in ("txt", "config", "ms2pip"): self._load_ms2pip_txt() else: - raise UnsupportedConfigFormatError(config_format) + raise UnsupportedConfigFormatError( + "Configuration file should have extension `txt`, `config`, or " + "`ms2pip` (text-based format) or `toml` (TOML-based format), not " + f"`{config_format}`", + ) def write(self, filepath=None, config_format="toml"): """