diff --git a/modules/doc/actions.rst b/modules/doc/actions.rst
index 89b96d8236bc38afa15739251785d51187e4c995..56afd04dcda6294dfeec0eefd5d64e1bced8fcd8 100644
--- a/modules/doc/actions.rst
+++ b/modules/doc/actions.rst
@@ -37,20 +37,22 @@ Details on the usage (output of ``ost compare-structures --help``):
[-mb MODEL_BIOUNIT] [-rb REFERENCE_BIOUNIT]
[-rna] [-ec] [-d] [-ds DUMP_SUFFIX] [-ft]
[-c CHAIN_MAPPING [CHAIN_MAPPING ...]] [--lddt]
- [--local-lddt] [--bb-lddt] [--bb-local-lddt]
- [--ilddt] [--cad-score] [--local-cad-score]
- [--cad-exec CAD_EXEC]
+ [--local-lddt] [--aa-local-lddt] [--bb-lddt]
+ [--bb-local-lddt] [--ilddt] [--cad-score]
+ [--local-cad-score] [--cad-exec CAD_EXEC]
[--usalign-exec USALIGN_EXEC]
[--override-usalign-mapping] [--qs-score]
[--dockq] [--dockq-capri-peptide] [--ics]
- [--ips] [--rigid-scores] [--patch-scores]
- [--tm-score] [--lddt-no-stereochecks]
+ [--ics-trimmed] [--ips] [--ips-trimmed]
+ [--rigid-scores] [--patch-scores] [--tm-score]
+ [--lddt-no-stereochecks]
[--n-max-naive N_MAX_NAIVE]
[--dump-aligned-residues] [--dump-pepnuc-alns]
[--dump-pepnuc-aligned-residues]
[--min-pep-length MIN_PEP_LENGTH]
[--min-nuc-length MIN_NUC_LENGTH] [-v VERBOSITY]
[--lddt-add-mdl-contacts]
+ [--lddt-inclusion-radius LDDT_INCLUSION_RADIUS]
Evaluate model against reference
@@ -113,7 +115,9 @@ Details on the usage (output of ``ost compare-structures --help``):
* "min_pep_length"
* "min_nuc_length"
* "lddt_add_mdl_contacts"
+ * "lddt_inclusion_radius"
* "dockq_capri_peptide"
+ * "ost_version"
The pairwise sequence alignments are computed with Needleman-Wunsch using
BLOSUM62 (NUC44 for nucleotides). Many benchmarking scenarios preprocess the
@@ -329,6 +333,29 @@ Details on the usage (output of ``ost compare-structures --help``):
metrics are available as keys
"per_interface_ics_precision",
"per_interface_ics_recall" and "per_interface_ics".
+ --ics-trimmed Computes interface contact similarity (ICS) related
+ scores but on a trimmed model. That means that a
+ mapping between model and reference is performed and
+ all model residues without reference counterpart are
+ removed. As a consequence, model contacts for which we
+ have no experimental evidence do not affect the score.
+ The effect of these added model contacts without
+ mapping to target would be decreased precision and
+ thus lower ics. Recall is not affected. Enabling this
+ flag adds the following keys: "ics_trimmed",
+ "ics_precision_trimmed", "ics_recall_trimmed",
+ "model_contacts_trimmed". The reference contacts and
+ reference interfaces are the same as for ics and
+ available as keys: "reference_contacts",
+ "contact_reference_interfaces". All these measures are
+ also available on a per-interface basis for each
+ interface in the reference structure that are defined
+ as chain pairs with at least one contact (available as
+ key "contact_reference_interfaces"). The respective
+ metrics are available as keys
+ "per_interface_ics_precision_trimmed",
+ "per_interface_ics_recall_trimmed" and
+ "per_interface_ics_trimmed".
--ips Computes interface patch similarity (IPS) related
scores. They focus on interface residues. They are
defined as having at least one contact to a residue
@@ -352,6 +379,7 @@ Details on the usage (output of ``ost compare-structures --help``):
metrics are available as keys
"per_interface_ips_precision",
"per_interface_ips_recall" and "per_interface_ips".
+ --ips-trimmed The IPS equivalent of ICS on trimmed models.
--rigid-scores Computes rigid superposition based scores. They're
based on a Kabsch superposition of all mapped CA
positions (C3' for nucleotides). Makes the following
@@ -425,7 +453,7 @@ Details on the usage (output of ``ost compare-structures --help``):
sequences can be problematic as they may produce high
sequence identity alignments by pure chance.
-v VERBOSITY, --verbosity VERBOSITY
- Set verbosity level. Defaults to 3 (Script).
+ Set verbosity level. Defaults to 2 (Script).
--lddt-add-mdl-contacts
Only using contacts in lDDT thatare within a certain
distance threshold in the reference does not penalize
@@ -435,6 +463,9 @@ Details on the usage (output of ``ost compare-structures --help``):
necessarily in the reference. No contact will be added
if the respective atom pair is not resolved in the
reference.
+ --lddt-inclusion-radius LDDT_INCLUSION_RADIUS
+ Passed to lDDT scorer. Affects all lDDT scores but not
+ chain mapping.
.. _ost compare ligand structures:
@@ -456,14 +487,19 @@ Details on the usage (output of ``ost compare-ligand-structures --help``):
[-rl [REFERENCE_LIGANDS ...]] [-o OUTPUT]
[-mf {pdb,cif,mmcif}]
[-rf {pdb,cif,mmcif}] [-of {json,csv}]
- [-csvm] [-mb MODEL_BIOUNIT]
+ [-csvm]
+ [--csv-extra-header CSV_EXTRA_HEADER]
+ [--csv-extra-data CSV_EXTRA_DATA]
+ [-mb MODEL_BIOUNIT]
[-rb REFERENCE_BIOUNIT] [-ft] [-rna]
[-sm] [-cd COVERAGE_DELTA] [-v VERBOSITY]
[--full-results] [--lddt-pli]
[--lddt-pli-radius LDDT_PLI_RADIUS]
- [--lddt-pli-amc] [--rmsd]
+ [--lddt-pli-add-mdl-contacts]
+ [--no-lddt-pli-add-mdl-contacts] [--rmsd]
[--radius RADIUS]
[--lddt-lp-radius LDDT_LP_RADIUS] [-fbs]
+ [-ms MAX_SYMMETRIES]
Evaluate model with non-polymer/small molecule ligands against reference.
@@ -500,8 +536,8 @@ Details on the usage (output of ``ost compare-ligand-structures --help``):
Output can be written in two format: JSON (default) or CSV, controlled by the
--output-format/-of argument.
-
- Without additional options, the JSON ouput is a dictionary with three keys:
+
+ Without additional options, the JSON ouput is a dictionary with four keys:
* "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
@@ -514,6 +550,7 @@ Details on the usage (output of ``ost compare-ligand-structures --help``):
* "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".
+ * "ost_version": The OpenStructure version used for computation.
Each score is opt-in and the respective results are available in three keys:
@@ -538,32 +575,32 @@ Details on the usage (output of ``ost compare-ligand-structures --help``):
items follow the same structure as in "assigned_scores". If no score for a
specific pair of ligands could be computed, "score" and "coverage" are set to
null and a key "reason" is added giving an educated guess why this happened.
-
+
CSV output is a table of comma-separated values, with one line for each
reference ligand (or one model ligand if the --by-model-ligand-output flag was
set).
-
+
The following column is always available:
-
+
* reference_ligand/model_ligand: If reference 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, residue number
and insertion code of the ligand, separated by a dot. If the
--by-model-ligand-output flag was set, this will be model ligand instead,
following the same rules.
-
+
If lDDT-PLI was enabled with --lddt-pli, the following columns are added:
-
+
* "lddt_pli", "lddt_pli_coverage" and "lddt_pli_(model|reference)_ligand"
are the lDDT-PLI score result, the corresponding coverage and assigned model
ligand (or reference ligand if the --by-model-ligand-output flag was set)
if an assignment was found, respectively, empty otherwise.
* "lddt_pli_unassigned" is empty if an assignment was found, otherwise it
lists the short reason this reference ligand was unassigned.
-
+
If BiSyRMSD was enabled with --rmsd, the following columns are added:
-
- * "rmsd", "rmsd_coverage". "rmsd_lddt_lp" "rmsd_bb_rmsd" and
+
+ * "rmsd", "rmsd_coverage". "lddt_lp" "bb_rmsd" and
"rmsd_(model|reference)_ligand" are the BiSyRMSD, the corresponding
coverage, lDDT-LP, backbone RMSD and assigned model ligand (or reference
ligand if the --by-model-ligand-output flag was set) if an assignment
@@ -582,8 +619,8 @@ Details on the usage (output of ``ost compare-ligand-structures --help``):
-rl [REFERENCE_LIGANDS ...], --ref-ligands [REFERENCE_LIGANDS ...], --reference-ligands [REFERENCE_LIGANDS ...]
Path to reference ligand files.
-o OUTPUT, --out OUTPUT, --output OUTPUT
- Output file name. Default depends on format: out.json or
- out.csv
+ Output file name. Default depends on format: out.json
+ or out.csv
-mf {pdb,cif,mmcif}, --mdl-format {pdb,cif,mmcif}, --model-format {pdb,cif,mmcif}
Format of model file. pdb reads pdb but also pdb.gz,
same applies to cif/mmcif. Inferred from filepath if
@@ -593,11 +630,18 @@ Details on the usage (output of ``ost compare-ligand-structures --help``):
pdb.gz, same applies to cif/mmcif. Inferred from
filepath if not given.
-of {json,csv}, --out-format {json,csv}, --output-format {json,csv}
- Output format, JSON or CSV, in lowercase. default: json
+ Output format, JSON or CSV, in lowercase. default:
+ json
-csvm, --by-model-ligand, --by-model-ligand-output
For CSV output, this flag changes the output so that
each line reports one model ligand, instead of a
reference ligand. Has no effect with JSON output.
+ --csv-extra-header CSV_EXTRA_HEADER
+ Extra header prefix for CSV output. This allows adding
+ additional annotations (such as target ID, group, etc)
+ to the output
+ --csv-extra-data CSV_EXTRA_DATA
+ Additional data (columns) for CSV output.
-mb MODEL_BIOUNIT, --model-biounit MODEL_BIOUNIT
Only has an effect if model is in mmcif format. By
default, the asymmetric unit (AU) is used for scoring.
@@ -622,13 +666,16 @@ Details on the usage (output of ``ost compare-ligand-structures --help``):
-cd COVERAGE_DELTA, --coverage-delta COVERAGE_DELTA
Coverage delta for partial ligand assignment.
-v VERBOSITY, --verbosity VERBOSITY
- Set verbosity level. Defaults to 3 (INFO).
+ Set verbosity level. Defaults to 2 (Script).
--full-results Outputs scoring results for all model/reference ligand
pairs and store as key "full_results"
--lddt-pli Compute lDDT-PLI scores and store as key "lddt_pli".
--lddt-pli-radius LDDT_PLI_RADIUS
lDDT inclusion radius for lDDT-PLI.
- --lddt-pli-amc Add model contacts (amc) when computing lDDT-PLI.
+ --lddt-pli-add-mdl-contacts
+ Add model contacts when computing lDDT-PLI.
+ --no-lddt-pli-add-mdl-contacts
+ DO NOT add model contacts when computing lDDT-PLI.
--rmsd Compute RMSD scores and store as key "rmsd".
--radius RADIUS Inclusion radius to extract reference binding site
that is used for RMSD computation. Any residue with
@@ -640,3 +687,8 @@ Details on the usage (output of ``ost compare-ligand-structures --help``):
Enumerate all potential binding sites in the model
when searching rigid superposition for RMSD
computation
+ -ms MAX_SYMMETRIES, --max--symmetries MAX_SYMMETRIES
+ If more than that many isomorphisms exist for a
+ target-ligand pair, it will be ignored and reported as
+ unassigned.
+