diff --git a/actions/ost-compare-structures b/actions/ost-compare-structures
index 8453cf6871fcd931ee3ed60fc7fff383f3150daa..0692c610e9419856ff1d5fb56458c9838bc02c4b 100644
--- a/actions/ost-compare-structures
+++ b/actions/ost-compare-structures
@@ -359,7 +359,13 @@ def _ParseArgs():
"reports the fraction of reference contacts that are correctly "
"reproduced in the model. "
"The ICS score (Interface Contact Similarity) available as key "
- "\"ics\" combines precision and recall using the F1-measure."))
+ "\"ics\" combines precision and recall using the F1-measure. "
+ "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\", "
+ "\"per_interface_ics_recall\" and \"per_interface_ics\"."))
parser.add_argument(
"--ips",
@@ -657,6 +663,10 @@ def _Process(model, reference, args):
out["ics_precision"] = scorer.ics_precision
out["ics_recall"] = scorer.ics_recall
out["ics"] = scorer.ics
+ out["contact_reference_interfaces"] = scorer.contact_target_interfaces
+ out["per_interface_ics_precision"] = scorer.per_interface_ics_precision
+ out["per_interface_ics_recall"] = scorer.per_interface_ics_recall
+ out["per_interface_ics"] = scorer.per_interface_ics
if args.ips:
out["ips_precision"] = scorer.ips_precision
diff --git a/modules/doc/actions.rst b/modules/doc/actions.rst
index 3faf8c62faea9ab5999cf6283739c6cc87b8cea4..eb315c341565fa74641ea3cab001558f802fb1ea 100644
--- a/modules/doc/actions.rst
+++ b/modules/doc/actions.rst
@@ -270,7 +270,14 @@ Details on the usage (output of ``ost compare-structures --help``):
contacts that are correctly reproduced in the model.
The ICS score (Interface Contact Similarity) available
as key "ics" combines precision and recall using the
- F1-measure.
+ F1-measure. 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",
+ "per_interface_ics_recall" and "per_interface_ics".
--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
diff --git a/modules/mol/alg/pymod/contact_score.py b/modules/mol/alg/pymod/contact_score.py
index 802a2e7c12fda20a5007319ede265d2f208d739f..ef77a183dc714857a4a890a416201ae3a99be5a3 100644
--- a/modules/mol/alg/pymod/contact_score.py
+++ b/modules/mol/alg/pymod/contact_score.py
@@ -516,7 +516,7 @@ class ContactScorer:
return self.ICSFromFlatMapping(flat_mapping)
- def ScoreInterface(self, trg_ch1, trg_ch2, mdl_ch1, mdl_ch2):
+ def ScoreICSInterface(self, trg_ch1, trg_ch2, mdl_ch1, mdl_ch2):
""" Computes ICS scores only considering one interface
This only works for interfaces that are computed in :func:`Score`, i.e.
diff --git a/modules/mol/alg/pymod/scoring.py b/modules/mol/alg/pymod/scoring.py
index e73f9d7e9b91e02aa36be054411ef812f457c9e4..50a1e7faabd2a1c6c323e9a32c38b3a6352e2281 100644
--- a/modules/mol/alg/pymod/scoring.py
+++ b/modules/mol/alg/pymod/scoring.py
@@ -251,6 +251,9 @@ class Scorer:
self._ics_precision = None
self._ics_recall = None
self._ics = None
+ self._per_interface_ics_precision = None
+ self._per_interface_ics_recall = None
+ self._per_interface_ics = None
self._ips_precision = None
self._ips_recall = None
self._ips = None
@@ -749,6 +752,48 @@ class Scorer:
self._compute_ics_scores()
return self._ics
+ @property
+ def per_interface_ics_precision(self):
+ """ Per-interface ICS precision
+
+ :attr:`~ics_precision` for each interface in
+ :attr:`~contact_target_interfaces`
+
+ :type: :class:`list` of :class:`float`
+ """
+ if self._per_interface_ics_precision is None:
+ self._compute_ics_scores()
+ return self._per_interface_ics_precision
+
+
+ @property
+ def per_interface_ics_recall(self):
+ """ Per-interface ICS recall
+
+ :attr:`~ics_recall` for each interface in
+ :attr:`~contact_target_interfaces`
+
+ :type: :class:`list` of :class:`float`
+ """
+ if self._per_interface_ics_recall is None:
+ self._compute_ics_scores()
+ return self._per_interface_ics_recall
+
+ @property
+ def per_interface_ics(self):
+ """ Per-interface ICS (Interface Contact Similarity) score
+
+ :attr:`~ics` for each interface in
+ :attr:`~contact_target_interfaces`
+
+ :type: :class:`float`
+ """
+
+ if self._per_interface_ics is None:
+ self._compute_ics_scores()
+ return self._per_interface_ics
+
+
@property
def ips_precision(self):
""" Fraction of model interface residues that are also interface
@@ -1342,6 +1387,25 @@ class Scorer:
self._ics_precision = contact_scorer_res.precision
self._ics_recall = contact_scorer_res.recall
self._ics = contact_scorer_res.ics
+ self._per_interface_ics_precision = list()
+ self._per_interface_ics_recall = list()
+ self._per_interface_ics = list()
+ flat_mapping = self.mapping.GetFlatMapping()
+ for trg_int in self.contact_target_interfaces:
+ trg_ch1 = trg_int[0]
+ trg_ch2 = trg_int[1]
+ if trg_ch1 in flat_mapping and trg_ch2 in flat_mapping:
+ mdl_ch1 = flat_mapping[trg_ch1]
+ mdl_ch2 = flat_mapping[trg_ch2]
+ res = self.contact_scorer.ScoreICSInterface(trg_ch1, trg_ch2,
+ mdl_ch1, mdl_ch2)
+ self._per_interface_ics_precision.append(res.precision)
+ self._per_interface_ics_recall.append(res.recall)
+ self._per_interface_ics.append(res.ics)
+ else:
+ self._per_interface_ics_precision.append(None)
+ self._per_interface_ics_recall.append(None)
+ self._per_interface_ics.append(None)
def _compute_ips_scores(self):
contact_scorer_res = self.contact_scorer.ScoreIPS(self.mapping.mapping)