added update and autoupdate functions

drugstone/management/commands/import_from_nedrex.py

@@ -107,7 +107,6 @@ class NedrexImporter:
         proteins = with_entrez
 
         iter_node_collection('gene', add_genes)
-        # TODO test updating ideas
 
         if update:
             (updates, creates) = identify_updates(proteins, self.cache.proteins)
@@ -116,6 +115,8 @@ class NedrexImporter:
             models.Protein.objects.bulk_create(creates)
             for protein in creates:
                 self.cache.proteins[protein.uniprot_code] = protein
+                self.cache.protein_updates.add(protein.uniprot_code)
+            return len(creates)
         else:
             models.Protein.objects.bulk_create(proteins.values())
             self.cache.proteins = proteins
@@ -132,14 +133,16 @@ class NedrexImporter:
 
         iter_node_collection('drug', add_drug)
 
-        # TODO test updating ideas
         if update:
             (updates, creates) = identify_updates(drugs, self.cache.drugs)
             for u in updates:
                 u.save()
+
             models.Drug.objects.bulk_create(creates)
             for drug in creates:
+                self.cache.drug_updates.add(drug.drug_id)
                 self.cache.drugs[drug.drug_id] = drug
+            return len(creates)
         else:
             models.Drug.objects.bulk_create(drugs.values())
             self.cache.drugs = drugs
@@ -157,14 +160,15 @@ class NedrexImporter:
 
         iter_node_collection('disorder', add_disorder)
 
-        # TODO test updating ideas
         if update:
             (updates, creates) = identify_updates(disorders, self.cache.disorders)
             for u in updates:
                 u.save()
             models.Disorder.objects.bulk_create(creates)
             for disorder in creates:
+                self.cache.disorder_updates.add(disorder.mondo_id)
                 self.cache.disorders[disorder.mondo_id] = disorder
+            return len(creates)
         else:
             models.Disorder.objects.bulk_create(disorders.values())
             self.cache.disorders = disorders
@@ -175,18 +179,14 @@ class NedrexImporter:
         self.cache.init_drugs()
         self.cache.init_proteins()
 
-        if update:
-            models.ProteinDrugInteraction.objects.filter(pdi_dataset=dataset).delete()
-
         bulk = set()
 
         def add_dpi(edge):
             try:
-                bulk.add(models.ProteinDrugInteraction(pdi_dataset=dataset,
-                                                       drug=self.cache.get_drug_by_drugbank(
-                                                           to_id(edge['sourceDomainId'])),
-                                                       protein=self.cache.get_protein_by_uniprot(
-                                                           to_id(edge['targetDomainId']))))
+                drug = self.cache.get_drug_by_drugbank(to_id(edge['sourceDomainId']))
+                protein = self.cache.get_protein_by_uniprot(to_id(edge['targetDomainId']))
+                if not update or (self.cache.is_new_drug(drug) or self.cache.is_new_protein(protein)):
+                    bulk.add(models.ProteinDrugInteraction(pdi_dataset=dataset, drug=drug, protein=protein))
             except KeyError:
                 pass
 
@@ -197,9 +197,6 @@ class NedrexImporter:
     def import_protein_protein_interactions(self, dataset, update):
         self.cache.init_proteins()
 
-        if update:
-            models.ProteinProteinInteraction.objects.filter(ppi_dataset=dataset).delete()
-
         bulk = list()
 
         def iter_ppi(eval):
@@ -216,11 +213,11 @@ class NedrexImporter:
 
         def add_ppi(edge):
             try:
-                bulk.append(models.ProteinProteinInteraction(ppi_dataset=dataset,
-                                                             from_protein=self.cache.get_protein_by_uniprot(
-                                                                 to_id(edge['memberOne'])),
-                                                             to_protein=self.cache.get_protein_by_uniprot(
-                                                                 to_id(edge['memberTwo']))))
+                protein1 = self.cache.get_protein_by_uniprot(to_id(edge['memberOne']))
+                protein2 = self.cache.get_protein_by_uniprot(to_id(edge['memberTwo']))
+                if not update or (self.cache.is_new_protein(protein1) or self.cache.is_new_protein(protein2)):
+                    bulk.append(models.ProteinProteinInteraction(ppi_dataset=dataset, from_protein=protein1,
+                                                                 to_protein=protein2))
             except KeyError:
                 pass
 
@@ -232,17 +229,14 @@ class NedrexImporter:
         self.cache.init_disorders()
         self.cache.init_proteins()
 
-        if update:
-            models.ProteinDisorderAssociation.objects.filter(pdis_dataset=dataset).delete()
-
         bulk = set()
 
         def add_pdis(edge):
             try:
                 disorder = self.cache.get_disorder_by_mondo(to_id(edge['targetDomainId']))
                 for protein in self.cache.get_proteins_by_entrez(to_id(edge['sourceDomainId'])):
-                    bulk.add(models.ProteinDisorderAssociation(pdis_dataset=dataset,
-                                                               protein=protein,
+                    if not update or (self.cache.is_new_disease(disorder) or self.cache.is_new_protein(protein)):
+                        bulk.add(models.ProteinDisorderAssociation(pdis_dataset=dataset, protein=protein,
                                                                    disorder=disorder, score=edge['score']))
             except KeyError:
                 pass
@@ -255,18 +249,14 @@ class NedrexImporter:
         self.cache.init_disorders()
         self.cache.init_drugs()
 
-        if update:
-            models.DrugDisorderIndication.objects.filter(drdi_dataset=dataset).delete()
-
         bulk = set()
 
         def add_drdis(edge):
             try:
-                bulk.add(models.DrugDisorderIndication(drdi_dataset=dataset,
-                                                       drug=self.cache.get_drug_by_drugbank(
-                                                           to_id(edge['sourceDomainId'])),
-                                                       disorder=self.cache.get_disorder_by_mondo(
-                                                           to_id(edge['targetDomainId']))))
+                drug = self.cache.get_drug_by_drugbank(to_id(edge['sourceDomainId']))
+                disorder = self.cache.get_disorder_by_mondo(to_id(edge['targetDomainId']))
+                if not update or (self.cache.is_new_drug(drug) or self.cache.is_new_disease(disorder)):
+                    bulk.add(models.DrugDisorderIndication(drdi_dataset=dataset, drug=drug, disorder=disorder))
             except KeyError:
                 pass
 

drugstone/management/commands/make_graphs.py

@@ -187,6 +187,9 @@ class Command(BaseCommand):
         pass
 
     def handle(self, *args, **kwargs):
+        run()
+
+def run():
     ppi_datasets = models.PPIDataset.objects.all()
     ppi_datasets_names = [e.name for e in ppi_datasets]
 

drugstone/management/commands/populate_db.py

@@ -12,6 +12,8 @@ from drugstone.management.includes.NodeCache import NodeCache
 from drugstone.management.includes import DatasetLoader
 
 
+
+
 class DatabasePopulator:
     def __init__(self, data_dir):
         self.data_dir = data_dir
@@ -82,6 +84,10 @@ class Command(BaseCommand):
         parser.add_argument('-ddi', '--drug_disorder', action='store_true', help='Populate Drug-Disorder Indications')
 
     def handle(self, *args, **kwargs):
+        populate(kwargs)
+
+def populate(kwargs):
+
     nedrex_api_url = "http://82.148.225.92:8123/"
     data_dir = kwargs['data_dir']
 
@@ -152,7 +158,9 @@ class Command(BaseCommand):
 
     if kwargs['protein_drug']:
         print('Importing PDIs from NeDRexDB...')
-            n = NedrexImporter.import_drug_target_interactions(importer, DatasetLoader.get_drug_target_nedrex(nedrex_api_url), update)
+        n = NedrexImporter.import_drug_target_interactions(importer,
+                                                           DatasetLoader.get_drug_target_nedrex(nedrex_api_url),
+                                                           update)
         print(f'Imported {n} PDIs from NeDRexDB')
 
         print('Populating PDIs from Chembl...')
@@ -170,7 +178,8 @@ class Command(BaseCommand):
     if kwargs['protein_disorder']:
         print('Importing PDis from NeDRexDB...')
         n = NedrexImporter.import_protein_disorder_associations(importer,
-                                                               DatasetLoader.get_protein_disorder_nedrex(nedrex_api_url),
+                                                                DatasetLoader.get_protein_disorder_nedrex(
+                                                                    nedrex_api_url),
                                                                 update)
         print(f'Imported {n} PDis from NeDRexDB')
         print('Populating PDis associations from DisGeNET...')

drugstone/management/includes/DataPopulator.py

@@ -9,19 +9,13 @@ class DataPopulator:
         self.cache = cache
 
     def populate_expressions(self, update):
-        if update:
-            models.ExpressionLevel.objects.all().delete()
 
         self.cache.init_proteins()
         df = DataLoader.load_expressions()
 
         tissues_models = dict()
         for tissue_name in df.columns.values[2:]:
-            try:
-                tissue_model = models.Tissue.objects.get(name=tissue_name)
-            except models.Tissue.DoesNotExist:
-                tissue_model = models.Tissue.objects.create(name=tissue_name)
-            tissues_models[tissue_name] = tissue_model
+            tissues_models[tissue_name] = models.Tissue.objects.get_or_create(name=tissue_name)
 
         proteins_linked = 0
         bulk = set()
@@ -33,7 +27,7 @@ class DataPopulator:
 
             for protein_model in self.cache.get_proteins_by_gene(gene_name):
                 proteins_linked += 1
-
+                if not update or self.cache.is_new_protein(protein_model):
                     for tissue_name, tissue_model in tissues_models.items():
                         expr = models.ExpressionLevel(protein=protein_model,
                                                       tissue=tissue_model,
@@ -59,8 +53,6 @@ class DataPopulator:
         Returns:
             int: Count of how many ensg-protein relations were added
         """
-        if update:
-            models.EnsemblGene.objects.all().delete()
         self.cache.init_proteins()
         data = DataLoader.load_ensg()
         bulk = list()
@@ -69,6 +61,7 @@ class DataPopulator:
             proteins = self.cache.get_proteins_by_entrez(entrez)
             for protein in proteins:
                 for ensg in ensg_list:
+                    if not update or self.cache.is_new_protein(protein):
                         bulk.append(models.EnsemblGene(name=ensg, protein=protein))
         models.EnsemblGene.objects.bulk_create(bulk)
         return len(bulk)
@@ -81,8 +74,6 @@ class DataPopulator:
             int: Count of how many interactions were added
         """
         self.cache.init_proteins()
-        if update:
-            models.ProteinProteinInteraction.objects.filter(ppi_dataset=dataset).delete()
 
         df = DataLoader.load_ppi_string()
         bulk = list()
@@ -92,19 +83,15 @@ class DataPopulator:
                 proteins_a = self.cache.get_proteins_by_entrez(row['entrez_a'])
                 proteins_b = self.cache.get_proteins_by_entrez(row['entrez_b'])
             except KeyError:
-                # continue if not found
                 continue
             for protein_a in proteins_a:
                 for protein_b in proteins_b:
-                    try:
+                    if not update or (self.cache.is_new_protein(protein_a) or self.cache.is_new_protein(protein_b)):
                         bulk.append(models.ProteinProteinInteraction(
                             ppi_dataset=dataset,
                             from_protein=protein_a,
                             to_protein=protein_b
                         ))
-                    except models.ValidationError:
-                        # duplicate
-                        continue
         models.ProteinProteinInteraction.objects.bulk_create(bulk)
         return len(bulk)
 
@@ -117,8 +104,6 @@ class DataPopulator:
         """
         self.cache.init_proteins()
 
-        if update:
-            models.ProteinProteinInteraction.objects.filter(ppi_dataset=dataset).delete()
         df = DataLoader.load_ppi_apid()
         bulk = set()
         for _, row in df.iterrows():
@@ -129,14 +114,12 @@ class DataPopulator:
             except KeyError:
                 # continue if not found
                 continue
-            try:
+            if not update or (self.cache.is_new_protein(protein_a) or self.cache.is_new_protein(protein_b)):
                 bulk.add(models.ProteinProteinInteraction(
                     ppi_dataset=dataset,
                     from_protein=protein_a,
                     to_protein=protein_b
                 ))
-            except models.ValidationError:
-                continue
         models.ProteinProteinInteraction.objects.bulk_create(bulk)
         return len(bulk)
 
@@ -149,8 +132,6 @@ class DataPopulator:
         """
         self.cache.init_proteins()
 
-        if update:
-            models.ProteinProteinInteraction.objects.filter(ppi_dataset=dataset).delete()
         df = DataLoader.load_ppi_biogrid()
         bulk = list()
         for _, row in df.iterrows():
@@ -164,15 +145,12 @@ class DataPopulator:
                 continue
             for protein_a in proteins_a:
                 for protein_b in proteins_b:
-                    try:
+                    if not update or (self.cache.is_new_protein(protein_a) or self.cache.is_new_protein(protein_b)):
                         bulk.append(models.ProteinProteinInteraction(
                             ppi_dataset=dataset,
                             from_protein=protein_a,
                             to_protein=protein_b
                         ))
-                    except models.ValidationError:
-                        # duplicate
-                        continue
         models.ProteinProteinInteraction.objects.bulk_create(bulk)
         return len(bulk)
 
@@ -186,8 +164,6 @@ class DataPopulator:
         self.cache.init_proteins()
         self.cache.init_drugs()
 
-        if update:
-            models.ProteinDrugInteraction.objects.filter(pdi_dataset=dataset).delete()
         df = DataLoader.load_pdi_chembl()
         bulk = set()
         for _, row in df.iterrows():
@@ -202,6 +178,7 @@ class DataPopulator:
             except KeyError:
                 # continue if not found
                 continue
+            if not update or (self.cache.is_new_protein(protein) or self.cache.is_new_drug(drug)):
                 bulk.add(models.ProteinDrugInteraction(
                     pdi_dataset=dataset,
                     protein=protein,
@@ -220,9 +197,6 @@ class DataPopulator:
         self.cache.init_proteins()
         self.cache.init_disorders()
 
-
-        if update:
-            models.ProteinDisorderAssociation.objects.filter(pdis_dataset=dataset).delete()
         df = DataLoader.load_pdis_disgenet()
         bulk = set()
         for _, row in df.iterrows():
@@ -238,6 +212,7 @@ class DataPopulator:
             except KeyError:
                 # continue if not found
                 continue
+            if not update or (self.cache.is_new_protein(protein) or self.cache.is_new_disease(disorder)):
                 bulk.add(models.ProteinDisorderAssociation(
                     pdis_dataset=dataset,
                     protein=protein,
@@ -256,8 +231,6 @@ class DataPopulator:
         """
         self.cache.init_drugs()
         self.cache.init_disorders()
-        if update:
-            models.DrugDisorderIndication.objects.filter(drdi_dataset=dataset).delete()
 
         df = DataLoader.load_drdis_drugbank()
         bulk = set()
@@ -274,6 +247,7 @@ class DataPopulator:
             except KeyError:
                 # continue if not found
                 continue
+            if not update or (self.cache.is_new_drug(drug) or self.cache.is_new_disease(disorder)):
                 bulk.add(models.DrugDisorderIndication(
                     drdi_dataset=dataset,
                     drug=drug,
@@ -292,24 +266,19 @@ class DataPopulator:
         self.cache.init_proteins()
         self.cache.init_drugs()
 
-        if update:
-            models.ProteinDrugInteraction.objects.filter(pdi_dataset=dataset).delete()
         df = DataLoader.load_pdi_dgidb()
         bulk = set()
         for _, row in df.iterrows():
             try:
-                # try fetching protein
                 proteins = self.cache.get_proteins_by_entrez(row['entrez_id'])
             except KeyError:
-                # continue if not found
                 continue
             try:
-                # try fetching drug
                 drug = self.cache.get_drug_by_drugbank(row['drug_id'])
             except KeyError:
-                # continue if not found
                 continue
             for protein in proteins:
+                if not update or (self.cache.is_new_protein(protein) or self.cache.is_new_drug(drug)):
                     bulk.add(models.ProteinDrugInteraction(
                         pdi_dataset=dataset,
                         protein=protein,
@@ -328,25 +297,19 @@ class DataPopulator:
         self.cache.init_proteins()
         self.cache.init_drugs()
 
-
-        if update:
-            models.ProteinDrugInteraction.objects.filter(pdi_dataset=dataset).delete()
         df = DataLoader.load_pdi_drugbank()
         bulk = set()
         for _, row in df.iterrows():
             try:
-                # try fetching protein
                 proteins = self.cache.get_proteins_by_entrez(row['entrez_id'])
             except KeyError:
-                # continue if not found
                 continue
             try:
-                # try fetching drug
                 drug = self.cache.get_drug_by_drugbank(row['drug_id'])
             except KeyError:
-                # continue if not found
                 continue
             for protein in proteins:
+                if not update or (self.cache.is_new_protein(protein) or self.cache.is_new_drug(drug)):
                     bulk.add(models.ProteinDrugInteraction(
                         pdi_dataset=dataset,
                         protein=protein,

drugstone/management/includes/NodeCache.py

@@ -10,6 +10,10 @@ class NodeCache:
     disorders = dict()
     drugs = dict()
 
+    drug_updates = set()
+    disorder_updates = set()
+    protein_updates = set()
+
     def init_protein_maps(self):
         print("Generating protein id maps...")
         for protein in self.proteins.values():
@@ -20,23 +24,39 @@ class NodeCache:
         if len(self.proteins) == 0:
             print("Generating protein maps...")
             for protein in models.Protein.objects.all():
+                if protein.id < 1000:
+                    protein.delete()
+                    continue
                 self.proteins[protein.uniprot_code] = protein
         if len(self.proteins) > 0 and (len(self.entrez_to_uniprot) == 0 or len(self.gene_name_to_uniprot) == 0):
             self.init_protein_maps()
 
-
     def init_drugs(self):
         if len(self.drugs) == 0:
             print("Generating drug map...")
             for drug in models.Drug.objects.all():
+                if drug.id < 1000:
+                    drug.delete()
+                    continue
                 self.drugs[drug.drug_id] = drug
 
     def init_disorders(self):
         if len(self.disorders) == 0:
             print("Generating disorder map...")
             for disorder in models.Disorder.objects.all():
+                if disorder.id < 1000:
+                    disorder.delete()
+                    continue
                 self.disorders[disorder.mondo_id] = disorder
 
+    def is_new_protein(self, protein:models.Protein):
+        return protein.uniprot_code in self.protein_updates
+
+    def is_new_drug(self, drug:models.Drug):
+        return drug.drug_id in self.drug_updates
+
+    def is_new_disease(self, disease:models.Disorder):
+        return disease.mondo_id in self.disorder_updates
 
     def get_protein_by_uniprot(self,uniprot_id):
         return self.proteins[uniprot_id]

drugstone/models.py

@@ -84,6 +84,9 @@ class Protein(models.Model):
     def __ne__(self, other):
         return not self.__eq__(other)
 
+    def __hash__(self):
+        return hash((self.uniprot_code, self.gene, self.entrez))
+
     def update(self, other):
         self.uniprot_code = other.uniprot_code
         self.gene = other.gene

drugstone/settings/celery_schedule.py

@@ -3,6 +3,6 @@ from celery.schedules import crontab
 CELERY_BEAT_SCHEDULE = {
     'update_db': {
         'task': 'drugstone.tasks.task_update_db_from_nedrex',
-        'schedule': crontab(minute='*/1'),
+        'schedule': crontab(day_of_week=1, hour=5, minute=0),
     },
 }

drugstone/tasks.py

 from celery import shared_task
 from celery.utils.log import get_task_logger
-from drugstone.util.nedrex import fetch_nedrex_data, integrate_nedrex_data
+from drugstone.management.commands.populate_db import populate
+from drugstone.management.commands.make_graphs import run as make_graphs
 
 logger = get_task_logger(__name__)
 
+nedrex_api_url = "http://82.148.225.92:8123/"
+
 
 @shared_task
 def task_update_db_from_nedrex():
     logger.info('Updating DB from NeDRex.')
-    print('here')
-
-    logger.info('Fetching data...')
-    # fetch_nedrex_data()
-
-    logger.info('Integrating data...')
-    # integrate_nedrex_data()
+    logger.info('Updating data...')
+    populate({"all": True, "update": True})
+    logger.info('Recreating networks...')
+    make_graphs()
     logger.info('Done.')

scripts/docker-entrypoint.sh

@@ -5,7 +5,7 @@ file="store/docker-entrypoint.lock"
 
 
 
-if ! test -f "$file"; then
+#if ! test -f "$file"; then
 #    sh scripts/import-data.sh
     python3 manage.py makemigrations drugstone
     python3 manage.py migrate
@@ -14,6 +14,6 @@ if ! test -f "$file"; then
     python3 manage.py populate_db -u --all
     python3 manage.py make_graphs
     touch $file
-fi
+#fi
 
 /usr/bin/supervisord -c "/etc/supervisor/conf.d/supervisord.conf"