Merge branch 'master' of gitlab.pasteur.fr:ippidb/ippidb-web

.gitattributes

+ippisite/ippidb/static/academicons-1.8.6/* linguist-vendored
+ippisite/ippidb/static/bootstrap-slider-master/* linguist-vendored
+ippisite/ippidb/static/bootstrap/* linguist-vendored
+ippisite/ippidb/static/chartjs/* linguist-vendored
+ippisite/ippidb/static/fontawesome/* linguist-vendored
+ippisite/ippidb/static/fonts/* linguist-vendored
+ippisite/ippidb/static/jquery/* linguist-vendored
+ippisite/ippidb/static/marvinjs-18/* linguist-vendored
+ippisite/ippidb/static/smilesdrawer/* linguist-vendored
+ippisite/ippidb/static/typeahead/* linguist-vendored
+ippisite/ippidb/static/url-polyfill/* linguist-vendored
\ No newline at end of file

.gitlab-ci.yml

 stages:
   - test
   - deploy
+
 test-style:
   image: python:3.6
   stage: test
@@ -9,6 +10,7 @@ test-style:
   - cd ippisite
   - pip install flake8
   - flake8 --config=.flake8 
+
 test-ansible:
     image: python:3.5
     stage: test
@@ -18,6 +20,7 @@ test-ansible:
       - whoami
       - ansible-playbook system.yaml --syntax-check 
       - ansible-playbook deploy.yaml --syntax-check 
+
 test-centos7:
   services:
     - redis  
@@ -56,6 +59,27 @@ test-centos7:
   - python3.6 manage.py test
   - coverage run --source='.' manage.py test
   - coverage report
+  - coverage html
+  - pip3.6 install sphinx sphinx-argparse sphinxcontrib.bibtex sphinx_rtd_theme
+  - cd docs
+  - make html
+  artifacts:
+    paths:
+      - ippisite/htmlcov
+      - ippisite/docs/build/html
+
+pages:
+  stage: deploy
+  dependencies:
+    - test-centos7
+  script:
+    - 'mkdir -p public/$CI_COMMIT_REF_NAME'
+    - 'mv ippisite/htmlcov public/$CI_COMMIT_REF_NAME/' 
+    - 'mv ippisite/docs/build/html/ public/$CI_COMMIT_REF_NAME/'
+  artifacts:
+    paths:
+      - public
+
 deploy-webserver-targetcentric:
   image: python:3.5
   stage: deploy
@@ -78,6 +102,7 @@ deploy-webserver-targetcentric:
       --extra-vars "deploy_user_name=ippidb repo_api_token=JZS-4cH7bWkFkHa2rAVf marvinjs_apikey=$MARVINJS_APIKEY_targetcentric galaxy_base_url=$GALAXY_BASE_URL_targetcentric galaxy_apikey=$GALAXY_APIKEY_targetcentric galaxy_compoundproperties_workflowid=$GALAXY_COMPOUNDPROPERTIES_WORKFLOWID_targetcentric secret_key=$SECRET_KEY_targetcentric dbname=$DBNAME_targetcentric dbuser=$DBUSER_targetcentric dbpassword=$DBPASSWORD_targetcentric dbhost=$DBHOST_targetcentric dbport=$DBPORT_targetcentric http_port=$HTTP_PORT_targetcentric branch=targetcentric"
   only:
     - targetcentric
+
 deploy-webserver-test:
   image: python:3.5
   stage: deploy
@@ -97,9 +122,10 @@ deploy-webserver-test:
     - cd ansible
     - whoami
     - ansible-playbook -vvv -i ./hosts_master deploy.yaml 
-      --extra-vars "deploy_user_name=ippidb repo_api_token=JZS-4cH7bWkFkHa2rAVf marvinjs_apikey=$MARVINJS_APIKEY_master galaxy_base_url=$GALAXY_BASE_URL_master galaxy_apikey=$GALAXY_APIKEY_master galaxy_compoundproperties_workflowid=$GALAXY_COMPOUNDPROPERTIES_WORKFLOWID_master secret_key=$SECRET_KEY_master dbname=$DBNAME_master dbuser=$DBUSER_master dbpassword=$DBPASSWORD_master dbhost=$DBHOST_master dbport=$DBPORT_master http_port=$HTTP_PORT_master branch=$CI_COMMIT_REF_NAME"
+      --extra-vars "deploy_user_name=ippidb repo_api_token=JZS-4cH7bWkFkHa2rAVf marvinjs_apikey=$MARVINJS_APIKEY_master galaxy_base_url=$GALAXY_BASE_URL_master galaxy_apikey=$GALAXY_APIKEY_master galaxy_compoundproperties_workflowid=$GALAXY_COMPOUNDPROPERTIES_WORKFLOWID_master secret_key=$SECRET_KEY_master dbname=$DBNAME_master dbuser=$DBUSER_master dbpassword=$DBPASSWORD_master dbhost=$DBHOST_master dbport=$DBPORT_master http_port=$HTTP_PORT_master branch=$CI_COMMIT_REF_NAME gacode=$GACODE_master"
   only:
     - master
+
 deploy-webserver-production:
   image: python:3.5
   stage: deploy
@@ -119,6 +145,6 @@ deploy-webserver-production:
     - cd ansible
     - whoami
     - ansible-playbook -vvv -i ./hosts_release deploy.yaml 
-      --extra-vars "deploy_user_name=ippidb repo_api_token=JZS-4cH7bWkFkHa2rAVf marvinjs_apikey=$MARVINJS_APIKEY_release galaxy_base_url=$GALAXY_BASE_URL_release galaxy_apikey=$GALAXY_APIKEY_release galaxy_compoundproperties_workflowid=$GALAXY_COMPOUNDPROPERTIES_WORKFLOWID_release secret_key=$SECRET_KEY_release dbname=$DBNAME_release dbuser=$DBUSER_release dbpassword=$DBPASSWORD_release dbhost=$DBHOST_release dbport=$DBPORT_release http_port=$HTTP_PORT_release branch=$CI_COMMIT_REF_NAME"
+      --extra-vars "deploy_user_name=ippidb repo_api_token=JZS-4cH7bWkFkHa2rAVf marvinjs_apikey=$MARVINJS_APIKEY_release galaxy_base_url=$GALAXY_BASE_URL_release galaxy_apikey=$GALAXY_APIKEY_release galaxy_compoundproperties_workflowid=$GALAXY_COMPOUNDPROPERTIES_WORKFLOWID_release secret_key=$SECRET_KEY_release dbname=$DBNAME_release dbuser=$DBUSER_release dbpassword=$DBPASSWORD_release dbhost=$DBHOST_release dbport=$DBPORT_release http_port=$HTTP_PORT_release branch=$CI_COMMIT_REF_NAME  gacode=$GACODE_release"
   only:
     - release

ansible/celery.service

 [Unit]
-Description=Celery Service
+Description=Celery Service for iPPI-DB running on port {{ http_port }}
 After=network.target
 
 [Service]
 Type=forking
-User=celery
+User=celery-{{ http_port }}
 Group=ippidb
 EnvironmentFile=-/etc/default/ippidb-{{ http_port }}-celeryd
 WorkingDirectory=/home/ippidb/ippidb-web-{{ http_port }}/ippisite
 ExecStart=/bin/sh -c '${CELERY_BIN} multi start ${CELERYD_NODES} \
+  -Q ${CELERYD_QUEUE} \
   -A ${CELERY_APP} --pidfile=${CELERYD_PID_FILE} \
   --logfile=${CELERYD_LOG_FILE} --loglevel=${CELERYD_LOG_LEVEL} ${CELERYD_OPTS}'
 ExecStop=/bin/sh -c '${CELERY_BIN} multi stopwait ${CELERYD_NODES} \
   --pidfile=${CELERYD_PID_FILE}'
 ExecReload=/bin/sh -c '${CELERY_BIN} multi restart ${CELERYD_NODES} \
+  -Q ${CELERYD_QUEUE} \
   -A ${CELERY_APP} --pidfile=${CELERYD_PID_FILE} \
   --logfile=${CELERYD_LOG_FILE} --loglevel=${CELERYD_LOG_LEVEL} ${CELERYD_OPTS}'
 

ansible/celeryd

@@ -6,8 +6,9 @@ CELERYD_OPTS="--time-limit=3000 --concurrency=1 --max-tasks-per-child=1"
 CELERYD_LOG_FILE="/var/ippidb-{{ http_port }}-celery/celery%n%I.log"
 CELERYD_PID_FILE="/var/ippidb-{{ http_port }}-celery/celery%n.pid"
 CELERYD_LOG_LEVEL="DEBUG"
-CELERYD_USER="celery"
+CELERYD_USER="celery-{{ http_port }}"
 CELERYD_GROUP="ippidb"
+CELERYD_QUEUE="celery-{{ http_port }}"
 CELERY_CREATE_DIRS=1
 SYSTEMD_LOG_LEVEL=debug
 DJANGO_SETTINGS_MODULE=ippisite.{{ ansible_hostname }}_settings

ansible/deploy.yaml

@@ -10,7 +10,7 @@
       selinux:
         state: disabled
     - name: Create celery user
-      user: name=celery groups={{ deploy_user_name }} append=yes state=present createhome=yes 
+      user: name=celery-{{ http_port }} groups={{ deploy_user_name }} append=yes state=present createhome=yes 
       become: true
       register: newuser  
     # Install basic non-virtualenv requirements
@@ -130,11 +130,11 @@
     - name: stop "generic" httpd service if relevant
       systemd: state=stopped name=httpd
     - name: stop iPPIDB service if relevant
-      systemd: state=stopped name=ippidb-web
+      systemd: state=stopped name=ippidb{{ http_port }}-web
       #ignore fail (i.e. when service does not exist yet)
       ignore_errors: yes
     - name: stop celery service
-      systemd: state=stopped name=celery enabled=true
+      systemd: state=stopped name=celery-{{ http_port }} enabled=true
       ignore_errors: yes
     #
     # Set up celery service
@@ -160,7 +160,7 @@
     - name: copy celery systemd service
       template:
         src: celery.service
-        dest: /lib/systemd/system/celery.service
+        dest: /lib/systemd/system/celery-{{ http_port }}.service
         force: yes
         owner: root
         group: root
@@ -214,6 +214,19 @@
               }
           }
         marker: "# {mark} ANSIBLE MANAGED DATABASE SETTINGS"
+    - name: Configure the CELERY QUEUE to submit tasks to from Django
+      blockinfile:
+        path: "{{ checkout_path }}/ippisite/ippisite/{{ ansible_hostname }}_settings.py"
+        block: |
+          CELERY_TASK_DEFAULT_QUEUE = "celery-{{ http_port }}"
+        marker: "# {mark} ANSIBLE MANAGED CELERY DEFAULT TASK QUEUE"
+    - name: Add database settings to iPPI-DB settings
+      blockinfile:
+        path: "{{ checkout_path }}/ippisite/ippisite/{{ ansible_hostname }}_settings.py"
+        block: |
+          GA_CODE = "{{ gacode }}"
+        marker: "# {mark} ANSIBLE MANAGED GOOGLE ANALYTICS ID"
+      when: gacode is defined
     - name: Add email/debug settings to iPPI-DB settings
       blockinfile:
         path: "{{ checkout_path }}/ippisite/ippisite/{{ ansible_hostname }}_settings.py"
@@ -282,7 +295,7 @@
         BABEL_LIBDIR: "/usr/lib64/openbabel/"
     - name: create mod_wsgi configuration
       django_manage:
-        command: "runmodwsgi --setup-only --port={{ http_port }} --user ippidb --group wheel --server-root={{ service_conf_path }}"
+        command: "runmodwsgi --setup-only --port={{ http_port }} --user ippidb --group wheel --server-root={{ service_conf_path }} --url-alias /media {{ checkout_path }}/ippisite/media"
         app_path: "{{ checkout_path }}/ippisite"
         settings: "ippisite.{{ ansible_hostname }}_settings"
       environment:
@@ -338,4 +351,4 @@
     # Start celery service
     #
     - name: start celery service if relevant
-      systemd: state=started name=celery enabled=true daemon_reload=true
+      systemd: state=started name=celery-{{ http_port }} enabled=true daemon_reload=true

ippisite/docs/source/conf.py

@@ -18,6 +18,10 @@
 import os
 import sys
 
+import matplotlib
+# avoid using tkinter with matplotlib
+matplotlib.use('agg')
+
 sys.path.insert(0, os.path.abspath('../..'))
 import django
 os.environ['DJANGO_SETTINGS_MODULE'] = 'ippisite.settings'
@@ -208,5 +212,7 @@ napoleon_use_rtype = False  # More legible
 
 # The suffix of source filenames.
 autosummary_generate = True
-
 exclude_patterns = ['_build']
+
+#do not try to import tkinter for sphinx
+autodoc_mock_imports = ['_tkinter']
\ No newline at end of file

ippisite/ippidb/admin.py

@@ -27,6 +27,7 @@ from .models import (
     Ppi,
     ProteinDomainComplex,
     Contribution,
+    Job,
 )
 from .tasks import launch_validate_contributions
 
@@ -60,6 +61,62 @@ class ViewOnSiteModelAdmin(admin.ModelAdmin):
     )
 
 
+@admin.register(Job)
+class JobModelAdmin(admin.ModelAdmin):
+    date_hierarchy = "task_result__date_done"
+    list_display = (
+        "task_result_task_name",
+        "task_result_task_id",
+        "task_result_status",
+        "task_result_date_created",
+        "task_result_date_done",
+    )
+    list_filter = (
+        "task_result__status",
+        "task_result__date_done",
+        "task_result__task_name",
+    )
+    readonly_fields = (
+        "task_result_task_name",
+        "task_result_task_id",
+        "task_result_status",
+        "task_result_date_created",
+        "task_result_date_done",
+    )
+    search_fields = (
+        "task_result__task_name",
+        "task_result__task_id",
+        "task_result__status",
+    )
+    fields = (
+        ("task_result_task_name", "task_result_task_id"),
+        "task_result_status",
+        ("task_result_date_created", "task_result_date_done"),
+        ("std_out", "std_err"),
+    )
+
+    def task_result_task_id(self, x):
+        return x.task_result.task_id
+
+    def task_result_task_name(self, x):
+        return x.task_result.task_name
+
+    def task_result_date_done(self, x):
+        return x.task_result.date_done
+
+    def task_result_status(self, x):
+        return x.task_result.status
+
+    def task_result_date_created(self, x):
+        return x.task_result.date_created
+
+    task_result_task_id.short_description = "task_id"
+    task_result_task_name.short_description = "task_name"
+    task_result_date_done.short_description = "date_done"
+    task_result_status.short_description = "status"
+    task_result_date_created.short_description = "date_created"
+
+
 @admin.register(Bibliography)
 class BibliographyModelAdmin(ViewOnSiteModelAdmin):
     list_display = ("authors_list", "title", "journal_name", "biblio_year", "id_source")
@@ -134,7 +191,7 @@ class ContributionModelAdmin(ViewOnSiteModelAdmin):
 
     def validate_contributions(self, request, queryset):
         ids = [id for id in queryset.values_list("id", flat=True)]
-        launch_validate_contributions.delay(ids)
+        launch_validate_contributions(ids)
         self.message_user(
             request,
             f"validation started for contributions(s) "

ippisite/ippidb/forms.py

@@ -465,9 +465,9 @@ class PpiModelForm(ModelForm):
         label=_("Total number of pockets in the complex"), required=True
     )
     family_name = CharFieldDataList(
-        # data_class=models.PpiFamily,
+        data_class=models.PpiFamily,
         data_list=[],
-        # data_attr='name',
+        data_attr="name",
         label="PPI Family",
         max_length=30,
         required=True,
@@ -839,7 +839,7 @@ class BaseInlineNestedFormSet(forms.BaseInlineFormSet):
 class CompoundActivityResultForm(ModelForm):
     compound_name = forms.ChoiceField(choices=(), required=True)
     activity_mol = forms.DecimalField(
-        label="Activity", required=True, max_digits=12, decimal_places=10, min_value=0,
+        label="Activity", required=True, max_digits=15, decimal_places=10, min_value=0,
     )
     activity_unit = forms.CharField(
         label="Activity unit",
@@ -937,10 +937,20 @@ class CompoundActivityResultForm(ModelForm):
 
 class CompoundActivityResultBaseInlineNestedFormSet(BaseInlineNestedFormSet):
     __compound_names = []
+    # pIC50, pEC50, etc. activity types are labelled below as IC50, EC50, etc.
+    # specifically because the user enters them in these forms as the former
+    # value but they are converted to and stored in the latter.
+    __activity_types = [
+        ("pIC50", "IC50 (half maximal inhibitory concentration)"),
+        ("pEC50", "EC50 (half maximal effective concentration)"),
+        ("pKd", "Kd (dissociation constant)"),
+        ("pKi", "Ki (inhibition constant)"),
+    ]
 
     def add_fields(self, form, index):
         super().add_fields(form, index)
         form.fields["compound_name"].choices = self.__compound_names
+        form.fields["activity_type"].choices = self.__activity_types
 
     def set_modulation_type(self, modulation_type):
         for form in self.forms:
@@ -1074,7 +1084,7 @@ class TestActivityDescriptionForm(forms.ModelForm):
 
     def clean(self):
         cleaned_data = super().clean()
-        if "test_type" in cleaned_data and cleaned_data["test_type"] == "CELL":
+        if "test_type" in cleaned_data and cleaned_data["test_type"] != "CELL":
             cleaned_data["cell_line_name"] = ""
         return cleaned_data
 
@@ -1088,7 +1098,10 @@ class TestActivityDescriptionForm(forms.ModelForm):
         """
         # right
         if hasattr(self, "cleaned_data"):
-            if "cell_line_name" in self.cleaned_data:
+            if (
+                "cell_line_name" in self.cleaned_data
+                and self.cleaned_data["cell_line_name"] != ""
+            ):
                 cell_line, created = models.CellLine.objects.get_or_create(
                     name=self.cleaned_data["cell_line_name"]
                 )

ippisite/ippidb/management/commands/compute_compound_properties.py

-import argparse
-from datetime import datetime
-from itertools import islice
-import json
-import re
-import time
-import tempfile
-
-from bioblend.galaxy import GalaxyInstance
-from django.conf import settings
-from django.core.management import BaseCommand
-from django.forms.models import model_to_dict
-import pandas as pd
-import requests
-
-from ippidb.models import Compound
-from ippidb.utils import smi2sdf
-
-# disable insecure HTTP request warnings (used by bioblend)
-import urllib3
-
-urllib3.disable_warnings(urllib3.exceptions.InsecureRequestWarning)
-
-BASE_URL = settings.GALAXY_BASE_URL
-KEY = settings.GALAXY_APIKEY
-WORKFLOW_ID = settings.GALAXY_COMPOUNDPROPERTIES_WORKFLOWID
-
-
-class GalaxyCompoundPropertiesRunner(object):
-    def __init__(self, galaxy_instance):
-        self.galaxy_instance = galaxy_instance
-
-    def compute_properties_for_sdf_file(self, sdf_file_path):
-        # create a history to store the workflow results
-        now = datetime.now()
-        date_time = now.strftime("%Y/%m/%d-%H:%M:%S")
-        history_name = "compoundpropertiesjobrun_%s" % date_time
-        history = self.galaxy_instance.histories.create_history(name=history_name)
-        history_id = history["id"]
-        if history["state"] not in ["new", "ok"]:
-            raise Exception(
-                f'Error creating history "{history_name}" (id {history_id})'
-            )
-        # launch data upload job
-        upload_response = self.galaxy_instance.tools.upload_file(
-            path=sdf_file_path, file_type="sdf", history_id=history_id
-        )
-        upload_data_id = upload_response["outputs"][0]["id"]
-        upload_job = upload_response["jobs"][0]
-        upload_job_id = upload_job["id"]
-        # monitor data upload until completed or on error
-        while upload_job["state"] not in ["ok"]:
-            time.sleep(2)
-            upload_job = self.galaxy_instance.jobs.show_job(upload_job_id)
-            if upload_job["state"] in ["error", "deleted", "discarded"]:
-                data = self.galaxy_instance.datasets.show_dataset(upload_data_id)
-                raise Exception(
-                    f"Error during Galaxy data upload job - name : "
-                    f"{data['name']}, id : {upload_data_id}, "
-                    f"error : {data['misc_info']}"
-                )
-        # check uploaded dataset status
-        data = self.galaxy_instance.datasets.show_dataset(upload_data_id)
-        if data["state"] not in ["ok"]:
-            raise Exception(
-                f"Error during Galaxy data upload result - name : "
-                f"{data['name']}, id : {upload_data_id}, "
-                f"error : {data['misc_info']}"
-            )
-        # submit compound properties computation job
-        dataset_map = {"0": {"src": "hda", "id": upload_data_id}}
-        workflow_job = self.galaxy_instance.workflows.invoke_workflow(
-            WORKFLOW_ID, inputs=dataset_map, history_id=history_id
-        )
-        workflow_job_id = workflow_job["id"]
-        while workflow_job["state"] not in ["ok", "scheduled"]:
-            time.sleep(2)
-            workflow_job = self.galaxy_instance.workflows.show_invocation(
-                "dad6103ff71ca4fe", workflow_job_id
-            )
-            if workflow_job["state"] in ["error", "deleted", "discarded"]:
-                raise Exception(
-                    f"Error during Galaxy workflow job - name : "
-                    f"id : {workflow_job_id}, "
-                )
-        datasets = self.galaxy_instance.histories.show_history(
-            history_id, contents=True
-        )
-        actual_result_dataset = None
-        for dataset in datasets:
-            if dataset["extension"] == "json":
-                actual_result_dataset = dataset
-        if actual_result_dataset is None:
-            raise Exception(
-                f"Result for galaxy workflow invocation {workflow_job_id} not found in"
-                f" history {history_id}"
-            )
-        dataset = self.galaxy_instance.datasets.show_dataset(
-            actual_result_dataset["id"]
-        )
-        while dataset["state"] not in ["ok"]:
-            time.sleep(2)
-            dataset = self.galaxy_instance.datasets.show_dataset(
-                actual_result_dataset["id"]
-            )
-        download_url = dataset["download_url"]
-        contents_resp = requests.get(BASE_URL + download_url, verify=False)
-        contents = contents_resp.json()
-        return contents
-
-
-def idrange_type(s, pat=re.compile(r"^(\d+)-(\d+)$")):
-    m = pat.match(s)
-    if not m:
-        raise argparse.ArgumentTypeError(
-            "please specify ID range as [start number]-[endnumber]"
-        )
-    return (int(m.groups()[0]), int(m.groups()[1]))
-
-
-def dec(decimal_places):
-    def func(number):
-        return round(float(number), decimal_places)
-
-    return func
-
-
-def chunks(data, size=10):
-    it = iter(data)
-    for i in range(0, len(data), size):
-        yield {k: data[k] for k in islice(it, size)}
-
-
-class Command(BaseCommand):
-
-    help = "Compute compound physicochemical properties"
-
-    def add_arguments(self, parser):
-        parser.add_argument(
-            "mode", choices=["update", "compare", "print"], default="update"
-        )
-        selection = parser.add_mutually_exclusive_group(required=True)
-        selection.add_argument(
-            "--all", action="store_true", help="Process all compounds in the database"
-        )
-        selection.add_argument(
-            "--ids",
-            nargs="+",
-            type=int,
-            help="Process the compounds for the specified IDs",
-        )
-        selection.add_argument(
-            "--idrange",
-            type=idrange_type,
-            help="Process the compounds for the specified ID range",
-        )
-        parser.add_argument(
-            "--json",
-            type=argparse.FileType("r"),
-            help="Process precomputed results stored in a JSON file",
-        )
-        parser.add_argument(
-            "--xls", type=argparse.FileType("w"), help="Store results in Excel file"
-        )
-
-    def handle(self, *args, **options):
-        # select the compounds that need to be processed
-        smiles_dict = {}
-        compounds = []
-        pc_properties = {}
-        already_done_ids = []
-        if options["json"] is not None:
-            pc_properties_dict = json.load(open(options["json"].name, "r"))
-            ids = [
-                int(key)
-                for key, item in pc_properties_dict.items()
-                if "IUPAC" not in item
-            ]
-            already_done_ids = [
-                int(key) for key, item in pc_properties_dict.items() if "IUPAC" in item
-            ]
-        if options["all"] is True:
-            ids = Compound.objects.all().values("id")
-        elif options["ids"]:
-            ids = Compound.objects.filter(id__in=options["ids"]).values("id")
-        elif options["idrange"]:
-            ids = Compound.objects.filter(
-                id__gte=options["idrange"][0], id__lte=options["idrange"][1]
-            ).values("id")
-        else:
-            compounds = Compound.objects.filter(iupac_name__isnull=True).values("id")
-        ids = [row["id"] for row in ids]
-        ids = list(set(ids) - set(already_done_ids))
-        compounds = Compound.objects.filter(id__in=ids)
-        for c in compounds:
-            smiles_dict[c.id] = c.canonical_smile
-        # create or reuse existing JSON file to save new results
-        if options["json"]:
-            json_file = options["json"].name
-        else:
-            json_fh = tempfile.NamedTemporaryFile(mode="w", delete=False)
-            json.dump({c.id: {} for c in compounds}, json_fh)
-            json_file = json_fh.name
-            json_fh.close()
-        self.stderr.write(self.style.SUCCESS(f"Compound properties file: {json_file}"))
-        if len(compounds) > 0:
-            self.stderr.write(f"Now processing {len(compounds)} compounds")
-            # set up Galaxy computation environment
-            gi = GalaxyInstance(url=BASE_URL, key=KEY, verify=False)
-            gi.nocache = True
-            runner = GalaxyCompoundPropertiesRunner(gi)
-            chunk_size = 3
-            for smiles_dict_chunk in chunks(smiles_dict, chunk_size):
-                # create SDF file for the selection
-                sdf_string = smi2sdf(smiles_dict_chunk)
-                fh = tempfile.NamedTemporaryFile(mode="w", delete=False)
-                fh.write(sdf_string)
-                fh.close()
-                self.stderr.write(
-                    self.style.SUCCESS(
-                        f"Galaxy input SDF file for compounds {smiles_dict_chunk.keys()}: {fh.name}"
-                    )
-                )
-                # run computations on Galaxy
-                pc_properties = runner.compute_properties_for_sdf_file(fh.name)
-                new_pc_properties_dict = {
-                    compound["Name"]: compound for compound in pc_properties
-                }
-                pc_properties_dict = json.load(open(json_file, "r"))
-                pc_properties_dict.update(new_pc_properties_dict)
-                fh = open(json_file, "w")
-                json.dump(pc_properties_dict, fh, indent=4)
-                fh.close()
-                self.stderr.write(
-                    self.style.SUCCESS(
-                        f"Properties added for compounds {smiles_dict_chunk.keys()} in JSON file: {json_file}"
-                    )
-                )
-        # report and update database
-        property_mapping = {
-            "CanonicalSmile": ("canonical_smile", str),
-            "IUPAC": ("iupac_name", str),
-            "TPSA": ("tpsa", dec(2)),
-            "NbMultBonds": ("nb_multiple_bonds", int),
-            "BalabanIndex": ("balaban_index", dec(2)),
-            "NbDoubleBonds": ("nb_double_bonds", int),
-            "RDF070m": ("rdf070m", dec(2)),
-            "SumAtomPolar": ("sum_atom_polar", dec(2)),