diff --git a/docs/source/command.rst b/docs/source/command.rst new file mode 100644 index 0000000..9bd8466 --- /dev/null +++ b/docs/source/command.rst @@ -0,0 +1,129 @@ +.. -*- coding: utf-8 -*- + +================================ + The :program:`propka3` command +================================ + +PROPKA predicts the pKa values of ionizable groups in proteins and +protein-ligand complexes based in the 3D structure. The +:program:`propka3` command has the following options:: + + propka3 [-h] [-f FILENAMES] [-r REFERENCE] [-c CHAINS] [-i TITRATE_ONLY] [-t THERMOPHILES] [-a ALIGNMENT] [-m MUTATIONS] + [-v VERSION_LABEL] [-p PARAMETERS] [--log-level {DEBUG,INFO,WARNING,ERROR,CRITICAL}] [-o PH] [-w WINDOW WINDOW WINDOW] + [-g GRID GRID GRID] [--mutator MUTATOR] [--mutator-option MUTATOR_OPTIONS] [-d] [-l] [-k] [-q] [--generate-propka-input] + [--protonate-all] + input_pdb + + +.. program:: propka3 + +.. option:: input_pdb + + read data from file + +.. option:: -h, --help + + show this help message and exit + +.. option:: -f FILENAMES, --file FILENAMES + + read data from , i.e. is added to + arguments (default: []) + +.. option:: -r REFERENCE, --reference REFERENCE + + setting which reference to use for stability calculations + [neutral/low-pH] (default: neutral) + +.. option:: -c CHAINS, --chain CHAINS + + creating the protein with only a specified chain. Specify + " " for chains without ID [all] (default: None) + +.. option:: -i TITRATE_ONLY, --titrate_only TITRATE_ONLY + + Treat only the specified residues as titratable. Value + should be a comma-separated list of "chain:resnum" + values; for example: ``-i "A:10,A:11"`` (default: None) + +.. option:: -t THERMOPHILES, --thermophile THERMOPHILES + + defining a thermophile filename; usually used in + 'alignment-mutations' (default: None) + +.. option:: -a ALIGNMENT, --alignment ALIGNMENT + + alignment file connecting and + [.pir] (default: None) + +.. option:: -m MUTATIONS, --mutation MUTATIONS + + specifying mutation labels which is used to modify + according to, e.g. N25R/N181D (default: None) + +.. option:: -v VERSION_LABEL, --version VERSION_LABEL + + specifying the sub-version of propka [Jan15/Dec19] + (default: Jan15) + +.. option:: -p PARAMETERS, --parameters PARAMETERS + + set the parameter file (default: + /propka/propka/propka.cfg) + +.. option:: --log-level {DEBUG,INFO,WARNING,ERROR,CRITICAL} + + logging level verbosity (default: INFO) + +.. option:: -o PH, --pH PH + + setting pH-value used in e.g. stability calculations + (default: 7.0) + +.. option:: -w WINDOW WINDOW WINDOW, --window WINDOW WINDOW WINDOW + + setting the pH-window to show e.g. stability profiles + (default: (0.0, 14.0, 1.0)) + +.. option:: -g GRID GRID GRID, --grid GRID GRID GRID + + setting the pH-grid to calculate e.g. stability related + properties (default: (0.0, 14.0, 0.1)) + +.. option:: --mutator MUTATOR + + setting approach for mutating + [alignment/scwrl/jackal] (default: None) + +.. option:: --mutator-option MUTATOR_OPTIONS + + setting property for mutator [e.g. type="side-chain"] + (default: None) + +.. option:: -d, --display-coupled-residues + + Displays alternative pKa values due to coupling of + titratable groups (default: False) + +.. option:: -l, --reuse-ligand-mol2-files + + Reuses the ligand mol2 files allowing the user to alter + ligand bond orders (default: False) + +.. option:: -k, --keep-protons + + Keep protons in input file (default: False) + +.. option:: -q, --quiet + + suppress non-warning messages (default: None) + +.. option:: --generate-propka-input + + Generate a PROPKA input file (default: False) + +.. option:: --protonate-all + + Protonate all atoms (will not influence pKa calculation) + (default: False) + diff --git a/docs/source/index.rst b/docs/source/index.rst index 3866fb4..5301882 100644 --- a/docs/source/index.rst +++ b/docs/source/index.rst @@ -84,6 +84,7 @@ Indices and tables installation quickstart + command api references diff --git a/docs/source/quickstart.rst b/docs/source/quickstart.rst index 4a31ae5..f30b17f 100644 --- a/docs/source/quickstart.rst +++ b/docs/source/quickstart.rst @@ -181,7 +181,7 @@ Getting help A brief list of available options can be obtained by running PROPKA with no options. A longer list of options and descriptions is -available using the :option:`--help` option: +available using the :option:`propka3 --help` option: .. code-block:: bash