diff --git a/modules/mol/alg/pymod/ligand_scoring.py b/modules/mol/alg/pymod/ligand_scoring.py index 2bd85b694113727c08140204f5833ed3fc8af8cb..f37f996c9cb86cc303adff5d3567c3c04a8a1a6d 100644 --- a/modules/mol/alg/pymod/ligand_scoring.py +++ b/modules/mol/alg/pymod/ligand_scoring.py @@ -564,7 +564,11 @@ class LigandScorer: @property def rmsd_matrix(self): - """ + """ Get the matrix of RMSD values. + + Target ligands are in rows, model ligands in columns. + + :rtype: :class:`~numpy.ndarray` """ if self._rmsd_full_matrix is None: self._compute_scores() @@ -579,7 +583,11 @@ class LigandScorer: @property def lddt_pli_matrix(self): - """ + """ Get the matrix of lDDT-PLI values. + + Target ligands are in rows, model ligands in columns. + + :rtype: :class:`~numpy.ndarray` """ if self._lddt_pli_full_matrix is None: self._compute_scores() @@ -594,36 +602,100 @@ class LigandScorer: @property def rmsd(self): + """Get a dictionary of RMSD score values, keyed by model ligand + qualified names. + + :rtype: :class:`dict` + """ if self._rmsd is None: self._assign_ligands_rmsd() return self._rmsd @property def rmsd_assignment(self): + """Get a dictionary of RMSD-based ligand assignment, keyed by model + ligand qualified names. Values are the qualified names of the + corresponding target ligand. + + :rtype: :class:`dict` + """ if self._rmsd_assignment is None: self._assign_ligands_rmsd() return self._rmsd_assignment @property def rmsd_details(self): + """Get a dictionary of RMSD score details (dictionaries), keyed by + model ligand qualified names. + + Each sub-dictionary contains the following information: + + * `rmsd`: the RMSD score value + * `lddt_bs`: the lDDT-BS score of the binding site + * `bs_num_res`: number of residues in the target binding site + * `bs_num_overlap_res`: number of residues in the model overlapping + with the target binding site. + * `bb_rmsd`: the RMSD of the binding site backbone after superposition + * `target_ligand`: residue handle of the target ligand + * `model_ligand`: residue handle of the model ligand + * `chain_mapping`: local chain mapping as a dictionary, with target + chain name as key and model chain name as value. + + :rtype: :class:`dict` + """ if self._rmsd_details is None: self._assign_ligands_rmsd() return self._rmsd_details @property def lddt_pli(self): + """Get a dictionary of lDDT-PLI score values, keyed by model ligand + qualified names. + + :rtype: :class:`dict` + """ if self._lddt_pli is None: self._assign_ligands_lddt_pli() return self._lddt_pli @property def lddt_pli_assignment(self): + """Get a dictionary of lDDT-PLI-based ligand assignment, keyed by model + ligand qualified names. Values are the qualified names of the + corresponding target ligand. + + :rtype: :class:`dict` + """ if self._lddt_pli_assignment is None: self._assign_ligands_lddt_pli() return self._lddt_pli_assignment @property def lddt_pli_details(self): + """Get a dictionary of lDDT-PLI score details (dictionaries), keyed by + model ligand qualified names. + + Each sub-dictionary contains the following information: + + * `lddt_pli`: the lDDT-PLI score value + * `lddt_pli_n_contacts`: number of total contacts used in lDDT-PLI, + summed over all thresholds. Can be divided by 8 to obtain the number + of atomic contacts. + * `rmsd`: the RMSD score value corresponding to the lDDT-PLI + assignment. This may differ from the RMSD-based assignment. + * `lddt_bs`: the lDDT-BS score of the binding site + * `bs_num_res`: number of residues in the target binding site + * `bs_num_overlap_res`: number of residues in the model overlapping + with the target binding site. + * `bb_rmsd`: the RMSD of the binding site backbone after superposition. + Note: not used for lDDT-PLI computation. + * `target_ligand`: residue handle of the target ligand + * `model_ligand`: residue handle of the model ligand + * `chain_mapping`: local chain mapping as a dictionary, with target + chain name as key and model chain name as value. + + :rtype: :class:`dict` + """ if self._lddt_pli_details is None: self._assign_ligands_lddt_pli() return self._lddt_pli_details