diff --git a/.gitmodules b/.gitmodules
deleted file mode 100644
index 686cfd4cd0d4e1305f44ed21fa9697cc5f3fc8c9..0000000000000000000000000000000000000000
--- a/.gitmodules
+++ /dev/null
@@ -1,3 +0,0 @@
-[submodule "python_nedrex"]
- path = python_nedrex
- url = git@github.com:repotrial/python_nedrex.git
diff --git a/docker-compose.yml b/docker-compose.yml
index 3a1954650eb74eacef931270884db25083654b9f..39125321c7c37ae6f6bd95be87755bb83b338d20 100755
--- a/docker-compose.yml
+++ b/docker-compose.yml
@@ -12,7 +12,7 @@ services:
- 'docker-django.env.dev'
restart: always
# volumes:
-# - ./:/usr/src/drugstone/
+# - drugstone_backend_volume:/usr/src/drugstone/
ports:
- 8001:8000
networks:
@@ -97,4 +97,5 @@ networks:
drugstone_net:
volumes:
- drugstone_postgres_volume:
\ No newline at end of file
+ drugstone_postgres_volume:
+ drugstone_backend_volume:
\ No newline at end of file
diff --git a/drugstone/management/commands/import_from_nedrex.py b/drugstone/management/commands/import_from_nedrex.py
index cc6a26b24b37ab5910a54d461e18af39a3b9f63f..75b6ab25b0eb29f3c92c9cef560fd0bc31271154 100644
--- a/drugstone/management/commands/import_from_nedrex.py
+++ b/drugstone/management/commands/import_from_nedrex.py
@@ -1,69 +1,180 @@
from collections import defaultdict
+import python_nedrex as nedrex
+from python_nedrex.core import get_nodes, get_edges, get_api_key
+
+from drugstone import models
+
+
+def iter_node_collection(coll_name, eval):
+ offset = 0
+ limit = 10000
+ while True:
+ result = get_nodes(coll_name, offset=offset, limit=limit)
+ if not result:
+ return
+ for node in result:
+ eval(node)
+ offset += limit
+
+
+def iter_edge_collection(coll_name, eval):
+ offset = 0
+ limit = 10000
+ while True:
+ result = get_edges(coll_name, offset=offset, limit=limit)
+ if not result:
+ return
+ for edge in result:
+ eval(edge)
+ offset += limit
+
+
+def identify_updates(new_list, old_list):
+ u = list()
+ c = list()
+ for id in new_list:
+ if id not in old_list:
+ c.append(id)
+ elif new_list[id] != old_list[id]:
+ old_list[id].update(new_list[id])
+ u.append(old_list[id])
+ return u, c
-class nedrex_importer:
+def format_list(l):
+ if l is not None and len(l) > 0:
+ s = str(l)[1:]
+ return s[:len(s) - 1]
+ return ""
+
+
+class nedrex_importer:
proteins = dict()
+ entrez_to_uniprot = dict()
+ gene_name_to_uniprot = defaultdict(lambda: set())
+ disorders = dict()
+ drugs = dict()
+
+ def __init__(self, base_url):
+ nedrex.config.set_url_base(base_url)
+ api_key = get_api_key(accept_eula=True)
+ nedrex.config.set_api_key(api_key)
+
+ def init_proteins(self):
+ if len(self.proteins) == 0:
+ print("Generating protein maps...")
+ for protein in models.Protein.objects.all():
+ self.proteins[protein.entrez] = protein
+ self.entrez_to_uniprot[protein.entrez] = protein.uniprot_code
+ self.gene_name_to_uniprot[protein.gene].add(protein.uniprot_code)
+
+ def init_drugs(self):
+ if len(self.drugs) == 0:
+ print("Generating drug map...")
+ for drug in models.Drug.objects.all():
+ self.drugs[drug.drug_id] = drug
- def import_proteins(self):
- import python_nedrex as nedrex
- from python_nedrex.core import get_nodes, get_api_key, get_edges
- from drugstone.models import Protein
+ def init_disorders(self):
+ if len(self.disorders) == 0:
+ print("Generating disorder map...")
+ for disorder in models.Disorder.objects.all():
+ self.disorders[disorder.mondo_id] = disorder
+ def import_proteins(self, update: bool):
+ proteins = dict()
gene_to_prots = defaultdict(lambda: set())
- def iter_node_collection(coll_name, eval):
- offset = 0
- limit = 10000
- while True:
- result = get_nodes(coll_name, offset=offset, limit=limit)
- if not result:
- return
- for node in result:
- eval(node)
- offset += limit
-
- def iter_edge_collection(coll_name, eval):
- offset = 0
- limit = 10000
- while True:
- result = get_edges(coll_name, offset=offset, limit=limit)
- if not result:
- return
- for edge in result:
- eval(edge)
- offset += limit
+ if update:
+ self.init_proteins()
def add_protein(node):
- id = node['primaryDomainId']
- self.proteins[id] = Protein(uniprot_code=id.split('.')[1], gene=node['geneName'])
+ print(node)
+ id = node['primaryDomainId'].split('.')[1]
+ name = node['geneName']
+ if len(node['synonyms']) > 0:
+ name = node['synonyms'][0]
+ idx = name.index('{')
+ if idx > 0:
+ name = name[idx - 1:]
+ proteins[id] = models.Protein(uniprot_code=id, name=name, gene=node['geneName'])
def add_edges(edge):
- id = edge['sourceDomainId']
- protein = self.proteins[id]
+ id = edge['sourceDomainId'].split('.')[1]
+ protein = proteins[id]
protein.entrez = edge['targetDomainId'].split('.')[1]
gene_to_prots[edge['targetDomainId']].add(id)
def add_genes(node):
- id = node['primaryDomainId']
+ id = node['primaryDomainId'].split('.')[1]
for prot_id in gene_to_prots[id]:
- protein = self.proteins[prot_id]
+ protein = proteins[prot_id]
try:
protein.protein_name = node['synonyms'][0]
except:
pass
- nedrex.config.set_url_base("http://82.148.225.92:8123/")
- api_key = get_api_key(accept_eula=True)
- nedrex.config.set_api_key(api_key)
-
-
-
- print('Importing Proteins')
iter_node_collection('protein', add_protein)
- print('Importing Protein-Gene mapping')
iter_edge_collection('protein_encoded_by_gene', add_edges)
- print('Mapping Gene information')
iter_node_collection('gene', add_genes)
- Protein.objects.bulk_create(self.proteins.values())
+ # TODO test updating ideas
+ if update:
+ (updates, creates) = identify_updates(proteins, self.proteins)
+ models.Protein.objects.bulk_update(updates)
+ models.Protein.objects.bulk_create(creates)
+ for protein in creates:
+ self.proteins[protein.uniprot_code] = protein
+ else:
+ models.Protein.objects.bulk_create(self.proteins.values())
+ self.proteins = proteins
return len(self.proteins)
+
+ def import_drugs(self, update):
+ drugs = dict()
+ if update:
+ self.init_drugs()
+
+ def add_drug(node):
+ id = node['primaryDomainId'].split('.')[1]
+ drugs[id] = models.Drug(drug_id=id, name=node['displayName'], status=format_list(node['drugGroups']))
+
+ iter_node_collection('drug', add_drug)
+
+ # TODO test updating ideas
+ if update:
+ (updates, creates) = identify_updates(drugs, self.drugs)
+ models.Drug.objects.bulk_update(updates)
+ models.Drug.objects.bulk_create(creates)
+ for drug in creates:
+ self.drugs[drug.drug_id] = drug
+ else:
+ models.Drug.objects.bulk_create(self.drugs.values())
+ self.drugs = drugs
+
+ self.drugs = drugs
+ return len(self.drugs)
+
+ def import_disorders(self, update):
+ disorders = dict()
+ if update:
+ self.init_disorders()
+
+ def add_disorder(node):
+ id = node['primaryDomainId'].split('.')[1]
+ self.disorders[id] = models.Disorder(mondo_id=id, label=node['displayName'], icd10=format_list(node['icd10']))
+
+ iter_node_collection('disorder', add_disorder)
+
+ # TODO test updating ideas
+ if update:
+ (updates, creates) = identify_updates(disorders, self.disorders)
+ models.Disorder.objects.bulk_update(updates)
+ models.Disorder.objects.bulk_create(creates)
+ for disorder in creates:
+ self.disorders[disorder.uniprot_code] = disorder
+ else:
+ models.Disorder.objects.bulk_create(self.disorders.values())
+ self.disorders = disorders
+
+ self.disorders = disorders
+ return len(self.disorders)
diff --git a/drugstone/management/commands/populate_db.py b/drugstone/management/commands/populate_db.py
index a0f7693b515e7de3445e446099d6448df89e9316..3b4d1d145e2b19c9489e00f374e0fe75b4c65114 100755
--- a/drugstone/management/commands/populate_db.py
+++ b/drugstone/management/commands/populate_db.py
@@ -99,7 +99,7 @@ class Command(BaseCommand):
tissue_expression_file=exp_file,
)
- importer = nedrex_importer()
+ importer = nedrex_importer("http://82.148.225.92:8123/")
if kwargs['delete_model'] is not None:
model_list = kwargs['delete_model'].split(',')
@@ -111,6 +111,7 @@ class Command(BaseCommand):
if kwargs['drug_file'] is not None:
print('Populating Drugs...')
n = DataPopulator.populate_drugs(populator)
+ # n = nedrex_importer.import_drugs(importer,False)
print(f'Populated {n} Drugs.')
# if kwargs['protein_file'] is not None:
@@ -130,8 +131,8 @@ class Command(BaseCommand):
if kwargs['proteins'] is not None:
print('Populating Proteins...')
- n = nedrex_importer.import_proteins(nedrex_importer)
- # n = DataPopulator.populate_proteins(populator)
+ # n = nedrex_importer.import_proteins(importer, False)
+ n = DataPopulator.populate_proteins(populator)
print(f'Populated {n} Proteins.')
print('Populating ENSG IDs...')
@@ -140,6 +141,7 @@ class Command(BaseCommand):
if kwargs['disorders'] is not None:
print('Populating Disorders...')
+ # n = nedrex_importer.import_disorders(importer, False)
n = DataPopulator.populate_disorders(populator)
print(f'Populated {n} Disorders.')
diff --git a/drugstone/management/includes/DataPopulator.py b/drugstone/management/includes/DataPopulator.py
index 2b101ed26219bdfb7efb2bf0cbe4a6e257fa331a..f26a9653c01a1ea93e1ea0c2549ec97ce5802438 100755
--- a/drugstone/management/includes/DataPopulator.py
+++ b/drugstone/management/includes/DataPopulator.py
@@ -8,7 +8,6 @@ class DataPopulator:
proteins = dict()
uniprot_to_ensembl = dict()
gene_name_to_ensembl = defaultdict(lambda: set())
- # protein_name_to_ensembl = dict()
disorders = dict()
drugs = dict()
@@ -19,7 +18,6 @@ class DataPopulator:
self.proteins[protein.entrez]=protein
self.uniprot_to_ensembl[protein.uniprot_code] = protein.entrez
self.gene_name_to_ensembl[protein.gene].add(protein.entrez)
- # self.protein_name_to_ensembl[protein.protein_name] = protein.entrez
def init_drugs(self):
if len(self.drugs)== 0:
@@ -49,7 +47,6 @@ class DataPopulator:
protein_name=row['protein_name'])
self.uniprot_to_ensembl[row['protein_ac']] = row['entrez_id']
self.gene_name_to_ensembl[row['gene_name']].add(row['entrez_id'])
- # self.protein_name_to_ensembl[row['protein_name']] = row['entrez_id']
models.Protein.objects.bulk_create(self.proteins.values())
return len(self.proteins)
diff --git a/drugstone/models.py b/drugstone/models.py
index d28eab816461b30f252fe565fa290a250a841eba..0d38f462fe14cd975e6818bc5f7f80cddcf81f60 100755
--- a/drugstone/models.py
+++ b/drugstone/models.py
@@ -79,7 +79,7 @@ class Protein(models.Model):
# are either 6 or 10 characters long
uniprot_code = models.CharField(max_length=10)
- gene = models.CharField(max_length=128, default='') # symbol
+ gene = models.CharField(max_length=128, default='') # symbol
protein_name = models.CharField(max_length=128, default='')
entrez = models.CharField(max_length=128, default='')
drugs = models.ManyToManyField('Drug', through='ProteinDrugInteraction',
@@ -93,10 +93,21 @@ class Protein(models.Model):
def __str__(self):
return self.gene
+ def __eq__(self, other):
+ return self.uniprot_code == other.uniprot_code and self.gene == other.gene and self.protein_name == other.protein_name and self.entrez == other.entrez
+
+ def __ne__(self, other):
+ return not self.__eq__(other)
+
+ def update(self, other):
+ self.uniprot_code = other.uniprot_code
+ self.gene = other.gene
+ self.protein_name = other.protein_name
+ self.entrez = other.entrez
class Disorder(models.Model):
mondo_id = models.CharField(max_length=7)
- label = models.CharField(max_length=256, default='') # symbol
+ label = models.CharField(max_length=256, default='') # symbol
icd10 = models.CharField(max_length=128, default='')
proteins = models.ManyToManyField(
'Protein', through='ProteinDisorderAssociation', related_name='associated_proteins')
@@ -107,6 +118,40 @@ class Disorder(models.Model):
def __str__(self):
return self.label
+ def __eq__(self, other):
+ return self.mondo_id == other.mondo_id and self.label == other.label and self.icd10 == other.icd10
+
+ def __ne__(self, other):
+ return not self.__eq__(other)
+
+ def update(self,other):
+ self.mondo_id = other.mondo_id
+ self.label = other.label
+ self.icd10 = other.icd10
+
+
+class Drug(models.Model):
+ drug_id = models.CharField(max_length=10, unique=True)
+ name = models.CharField(max_length=256, default='')
+ status = models.CharField(max_length=128, default='')
+ # in_trial = models.BooleanField(default=False)
+ # in_literature = models.BooleanField(default=False)
+ links = models.CharField(max_length=16 * 1024, default='')
+
+ def __str__(self):
+ return self.drug_id
+
+ def __eq__(self, other):
+ return self.drug_id == other.uniprot_code and self.name == other.name and self.status == other.status
+
+ def __ne__(self,other):
+ return not self.__eq__(other)
+
+ def update(self, other):
+ self.drug_id = other.drug_id
+ self.name = other.name
+ self.status = other.status
+ self.links = other.links
class ProteinDisorderAssociation(models.Model):
pdis_dataset = models.ForeignKey(
@@ -121,7 +166,6 @@ class ProteinDisorderAssociation(models.Model):
def __str__(self):
return f'{self.pdis_dataset}-{self.protein}-{self.disorder}'
-
class DrugDisorderIndication(models.Model):
drdi_dataset = models.ForeignKey(
'DrDiDataset', null=True, on_delete=models.CASCADE, related_name='drdi_dataset_relation')
@@ -135,18 +179,6 @@ class DrugDisorderIndication(models.Model):
return f'{self.drdi_dataset}-{self.drug}-{self.disorder}'
-class Drug(models.Model):
- drug_id = models.CharField(max_length=10, unique=True)
- name = models.CharField(max_length=256, default='')
- status = models.CharField(max_length=128, default='')
- # in_trial = models.BooleanField(default=False)
- # in_literature = models.BooleanField(default=False)
- links = models.CharField(max_length=16*1024, default='')
-
- def __str__(self):
- return self.drug_id
-
-
class ProteinProteinInteraction(models.Model):
ppi_dataset = models.ForeignKey(
'PPIDataset', null=True, on_delete=models.CASCADE, related_name='ppi_dataset_relation')
@@ -158,12 +190,12 @@ class ProteinProteinInteraction(models.Model):
from_protein=self.from_protein,
to_protein=self.to_protein,
ppi_dataset=self.ppi_dataset
- )
+ )
p2p1_q = ProteinProteinInteraction.objects.filter(
from_protein=self.to_protein,
to_protein=self.from_protein,
ppi_dataset=self.ppi_dataset
- )
+ )
if p1p2_q.exists() or p2p1_q.exists():
raise ValidationError('Protein-Protein interaction must be unique!')
@@ -175,7 +207,6 @@ class ProteinProteinInteraction(models.Model):
def __str__(self):
return f'{self.ppi_dataset}-{self.from_protein}-{self.to_protein}'
-
class ProteinDrugInteraction(models.Model):
pdi_dataset = models.ForeignKey(
'PDIDataset', null=True, on_delete=models.CASCADE, related_name='pdi_dataset_relation')
@@ -188,7 +219,6 @@ class ProteinDrugInteraction(models.Model):
def __str__(self):
return f'{self.pdi_dataset}-{self.protein}-{self.drug}'
-
class Task(models.Model):
token = models.CharField(max_length=32, unique=True)
created_at = models.DateTimeField(auto_now_add=True)
@@ -208,7 +238,6 @@ class Task(models.Model):
result = models.TextField(null=True)
-
class Network(models.Model):
id = models.CharField(primary_key=True, max_length=32, unique=True)
created_at = models.DateTimeField(auto_now_add=True)