diff --git a/actions/ost-compare-ligand-structures b/actions/ost-compare-ligand-structures index 667927fb33016f00e0812c66a2b575079a329da9..a246b13af3bffd0491e509e64f3ce08ba62d6b08 100644 --- a/actions/ost-compare-ligand-structures +++ b/actions/ost-compare-ligand-structures @@ -48,7 +48,8 @@ options, this is a dictionary with three keys: 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. +Unassigned ligands are reported with a message in "unassigned_model_ligands" +and "unassigned_reference_ligands". """ import argparse @@ -199,8 +200,9 @@ def _ParseArgs(): dest="unassigned", default=False, action="store_true", - help=("Report unassigned ligands in the output together with assigned " - "ligands.")) + help=("Report unassigned model ligands in the output together with " + "assigned ligands, with a null score, and reason for not being " + "assigned.")) parser.add_argument( "--lddt-pli", diff --git a/modules/doc/actions.rst b/modules/doc/actions.rst index dbda82e83a54af1491b8ff7044af38b5ffd8694a..5deeca8603518cb81d2dabf5d37573d52df497e7 100644 --- a/modules/doc/actions.rst +++ b/modules/doc/actions.rst @@ -353,7 +353,8 @@ Details on the usage (output of ``ost compare-ligand-structures --help``): 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. + Unassigned ligands are reported with a message in + "unassigned_model_ligands" and "unassigned_reference_ligands". options: -h, --help show this help message and exit @@ -406,6 +407,10 @@ Details on the usage (output of ``ost compare-ligand-structures --help``): if global-chain-mapping flag is set. -ra, --rmsd-assignment Use RMSD for ligand assignment. + -u, --unassigned Report unassigned model ligands in the output + together with assigned ligands, with a null score, + and reason for not being assigned. + --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 diff --git a/modules/mol/alg/pymod/ligand_scoring.py b/modules/mol/alg/pymod/ligand_scoring.py index 90ff2f81aa30f0e945574644c075ab7c37aaac09..d78a439c83594ee3440a01657d3e56c93d9b0774 100644 --- a/modules/mol/alg/pymod/ligand_scoring.py +++ b/modules/mol/alg/pymod/ligand_scoring.py @@ -229,10 +229,9 @@ class LigandScorer: the optimum. A heuristic is used otherwise. :type n_max_naive: :class:`int` :param unassigned: If True, unassigned model ligands are reported in - the output together with assigned ligands, with the - a score of None, and reason for not being assigned - in the \*_details matrix. - Defaults to False. + the output together with assigned ligands, with a score + of None, and reason for not being assigned in the + \*_details matrix. Defaults to False. :type unassigned: :class:`bool` """ def __init__(self, model, target, model_ligands=None, target_ligands=None,