From c7980e0180515dcbc2f7a35eeaa3f717205d656d Mon Sep 17 00:00:00 2001
From: =?UTF-8?q?Herv=C3=A9=20M=C3=A9nager?= <herve.menager@pasteur.fr>
Date: Thu, 24 Sep 2020 15:13:55 +0200
Subject: [PATCH] use best_activity to compute compound LE and LLE
thereby discarding Kd ratio, which isn't a
valid type activity to compute these
FIX #244
---
ippisite/ippidb/models.py | 16 +++++++++-------
1 file changed, 9 insertions(+), 7 deletions(-)
diff --git a/ippisite/ippidb/models.py b/ippisite/ippidb/models.py
index 181f149b..3bb8468c 100644
--- a/ippisite/ippidb/models.py
+++ b/ippisite/ippidb/models.py
@@ -1556,11 +1556,6 @@ def update_compound_cached_properties(compounds_queryset=None):
)
c.save()
compounds_queryset.update(
- pubs=Subquery(
- compounds_queryset.filter(id=OuterRef("id"))
- .annotate(_pubs=Count("refcompoundbiblio", distinct=True))
- .values("_pubs")[:1]
- ),
best_activity=Subquery(
compounds_queryset.filter(id=OuterRef("id"))
.annotate(
@@ -1571,11 +1566,18 @@ def update_compound_cached_properties(compounds_queryset=None):
)
.values("_best_activity")[:1]
),
+ )
+ compounds_queryset.update(
+ pubs=Subquery(
+ compounds_queryset.filter(id=OuterRef("id"))
+ .annotate(_pubs=Count("refcompoundbiblio", distinct=True))
+ .values("_pubs")[:1]
+ ),
le=Subquery(
compounds_queryset.filter(id=OuterRef("id"))
.annotate(
_le=Cast(
- 1.37 * Max("compoundactivityresult__activity") / F("nb_atom_non_h"),
+ 1.37 * F("best_activity") / F("nb_atom_non_h"),
FloatField(),
)
)
@@ -1585,7 +1587,7 @@ def update_compound_cached_properties(compounds_queryset=None):
compounds_queryset.filter(id=OuterRef("id"))
.annotate(
_lle=Cast(
- Max("compoundactivityresult__activity") - F("a_log_p"), FloatField()
+ F("best_activity") - F("a_log_p"), FloatField()
)
)
.values("_lle")[:1]
--
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