add computing of LE and LLE in Compound

Former-commit-id: b1a17d4f65dc933c11891cee60d91e12334e41be

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)