diff --git a/actions/ost-compare-ligand-structures b/actions/ost-compare-ligand-structures index 4b7be0de003b40974680dfbcca458b6f4a67b4f4..fc81b4f1626bad73486a02afa9e021a83de98adf 100644 --- a/actions/ost-compare-ligand-structures +++ b/actions/ost-compare-ligand-structures @@ -196,7 +196,7 @@ def _ParseArgs(): dest="substructure_match", default=False, action="store_true", - help=("Allow incomplete target ligands.")) + help=("Allow incomplete (ie partially resolved) target ligands.")) parser.add_argument( "-cd", @@ -221,7 +221,8 @@ def _ParseArgs(): help=("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.")) + "model. Only has an effect if the --global-chain-mapping flag " + "is set.")) parser.add_argument( "-fbs", diff --git a/modules/doc/actions.rst b/modules/doc/actions.rst index 4bbe37c0192992d8dd5249fbdb5d7fda0de26e85..7a0b812d314daf475496a0c9b46d77caf1735d6f 100644 --- a/modules/doc/actions.rst +++ b/modules/doc/actions.rst @@ -388,7 +388,8 @@ Comparing two structures with ligands You can compare two structures with non-polymer/small molecule ligands and compute lDDT-PLI and ligand RMSD scores from the command line with the ``ost compare-ligand-structures`` action. This can be considered a command -line interface to :class:`ost.mol.alg.ligand_scoring.LigandScorer`. +line interface to :class:`ost.mol.alg.ligand_scoring.LigandScorer` and more +information about arguments and outputs can be found there. Details on the usage (output of ``ost compare-ligand-structures --help``): diff --git a/modules/mol/alg/pymod/ligand_scoring.py b/modules/mol/alg/pymod/ligand_scoring.py index 72ac15d229e45fe498188d2620bfafe6721d738e..b389e4ae1ba7775e7fbe4c6c2e0619a7cb96d01e 100644 --- a/modules/mol/alg/pymod/ligand_scoring.py +++ b/modules/mol/alg/pymod/ligand_scoring.py @@ -204,7 +204,8 @@ class LigandScorer: If None (default), a chain mapper will be initialized lazily as required. :type chain_mapper: :class:`ost.mol.alg.chain_mapping.ChainMapper` - :param substructure_match: Set this to True to allow partial target ligand. + :param substructure_match: Set this to True to allow incomplete (ie + partially resolved) target ligands. :type substructure_match: :class:`bool` :param coverage_delta: the coverage delta for partial ligand assignment. :type coverage_delta: :class:`float`