From 0880187daa0725e350a6adf09f700441b30761e1 Mon Sep 17 00:00:00 2001
From: =?UTF-8?q?Herv=C3=A9=20=20MENAGER?= <herve.menager@pasteur.fr>
Date: Sat, 7 Apr 2018 21:07:19 +0200
Subject: [PATCH] add computing of LE and LLE in Compound
Former-commit-id: b1a17d4f65dc933c11891cee60d91e12334e41be
---
ippisite/ippidb/models.py | 15 +++++++++++++++
1 file changed, 15 insertions(+)
diff --git a/ippisite/ippidb/models.py b/ippisite/ippidb/models.py
index ba47ac4a..32cf38fd 100644
--- a/ippisite/ippidb/models.py
+++ b/ippisite/ippidb/models.py
@@ -2,6 +2,7 @@ from __future__ import unicode_literals
from django.db import models
from django_pandas.managers import DataFrameManager
+from django.db.models import Max
from .ws import get_pubmed_info, get_epo_info, get_uniprot_info, get_taxonomy_info, get_go_info, get_pfam_info
@@ -407,6 +408,20 @@ class Compound(models.Model):
def pfizer_global(self):
return self.pfizer_a_log_p and self.pfizer_tpsa
+ @property
+ def le(self):
+ """
+ LE: Ligand Efficiency
+ """
+ return (1.37 * float(self.compoundactivityresult_set.aggregate(Max('activity'))['activity__max']))/self.nb_atom_non_h
+
+ @property
+ def lle(self):
+ """
+ LLE: Lipophilic Efficiency
+ """
+ return float(self.compoundactivityresult_set.aggregate(Max('activity'))['activity__max'] - self.a_log_p)
+
class MDDRActivityClass(models.Model):
name = models.CharField('Activity Class', max_length=100, unique=True)
--
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