diff --git a/modules/doc/actions.rst b/modules/doc/actions.rst index 8fd2dbab5d4be5f12cc6ae9c0443818fa20e8e44..dbda82e83a54af1491b8ff7044af38b5ffd8694a 100644 --- a/modules/doc/actions.rst +++ b/modules/doc/actions.rst @@ -295,15 +295,14 @@ Details on the usage (output of ``ost compare-ligand-structures --help``): .. code-block:: console usage: ost compare-ligand-structures [-h] -m MODEL [-ml [MODEL_LIGANDS ...]] - -r REFERENCE - [-rl [REFERENCE_LIGANDS ...]] - [-o OUTPUT] [-mf {pdb,mmcif,cif}] - [-rf {pdb,mmcif,cif}] [-ft] [-rna] [-ec] - [-sm] [--lddt-pli] [--rmsd] - [--radius RADIUS] - [--lddt-pli-radius LDDT_PLI_RADIUS] - [--lddt-bs-radius LDDT_BS_RADIUS] - [-v VERBOSITY] + -r REFERENCE [-rl [REFERENCE_LIGANDS ...]] + [-o OUTPUT] [-mf {pdb,mmcif,cif}] + [-rf {pdb,mmcif,cif}] [-ft] [-rna] [-ec] [-sm] + [-gcm] [-c CHAIN_MAPPING [CHAIN_MAPPING ...]] + [-ra] [--lddt-pli] [--rmsd] [--radius RADIUS] + [--lddt-pli-radius LDDT_PLI_RADIUS] + [--lddt-lp-radius LDDT_LP_RADIUS] + [-v VERBOSITY] [--n-max-naive N_MAX_NAIVE] Evaluate model with non-polymer/small molecule ligands against reference. @@ -342,19 +341,19 @@ Details on the usage (output of ``ost compare-ligand-structures --help``): * "model_ligands": A list of ligands in the model. If ligands were provided explicitly with --model-ligands, elements of the list will be the paths to - the ligand SDF file(s). Otherwise, they will be the chain name and residue - number of the ligand, separated by a dot. + the ligand SDF file(s). Otherwise, they will be the chain name, residue + number and insertion code of the ligand, separated by a dot. * "reference_ligands": A list of ligands in the reference. If ligands were provided explicitly with --reference-ligands, elements of the list will be - the paths to the ligand SDF file(s). Otherwise, they will be the chain name - and residue number of the ligand, separated by a dot. + the paths to the ligand SDF file(s). Otherwise, they will be the chain name, + residue number and insertion code of the ligand, separated by a dot. * "status": SUCCESS if everything ran through. In case of failure, the only content of the JSON output will be "status" set to FAILURE and an additional key: "traceback". Each score is opt-in and, be enabled with optional arguments and is added to the output. Keys correspond to the values in "model_ligands" above. - Only assigned mapped ligands are reported. + Only assigned (mapped) ligands are reported. options: -h, --help show this help message and exit @@ -396,17 +395,33 @@ Details on the usage (output of ``ost compare-ligand-structures --help``): the selected mapping are reported. -sm, --substructure-match Allow incomplete target ligands. + -gcm, --global-chain-mapping + Use a global chain mapping. + -c CHAIN_MAPPING [CHAIN_MAPPING ...], + --chain-mapping CHAIN_MAPPING [CHAIN_MAPPING ...] + Custom mapping of chains between the reference and + the model. Each separate mapping consist of key:value + pairs where key is the chain name in reference and + value is the chain name in model. Only has an effect + if global-chain-mapping flag is set. + -ra, --rmsd-assignment + Use RMSD for ligand assignment. --lddt-pli Compute lDDT-PLI score and store as key "lddt-pli". --rmsd Compute RMSD score and store as key "rmsd". --radius RADIUS Inclusion radius for the binding site. Any residue - with atoms within this distance of the ligand will be - included in the binding site. + with atoms within this distance of the ligand will + be included in the binding site. --lddt-pli-radius LDDT_PLI_RADIUS lDDT inclusion radius for lDDT-PLI. - --lddt-bs-radius LDDT_BS_RADIUS - lDDT inclusion radius for lDDT-BS. + --lddt-lp-radius LDDT_LP_RADIUS + lDDT inclusion radius for lDDT-LP. -v VERBOSITY, --verbosity VERBOSITY Set verbosity level. Defaults to 3 (INFO). + --n-max-naive N_MAX_NAIVE + If number of chains in model and reference are + below or equal that number, the global chain + mapping will naively enumerate all possible + mappings. A heuristic is used otherwise. Additional information about the scores and output values is available in