forked from enviPath/enviPy
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@ -1,22 +1,19 @@
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import gzip
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import json
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import logging
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import os.path
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from datetime import datetime
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from django.conf import settings as s
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from django.http import HttpResponseNotAllowed
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from django.shortcuts import render
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from epdb.logic import PackageManager
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from epdb.models import Rule, SimpleAmbitRule, Package, CompoundStructure
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from epdb.views import get_base_context, _anonymous_or_real
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from utilities.chem import FormatConverter
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from rdkit import Chem
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from rdkit.Chem.MolStandardize import rdMolStandardize
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from epdb.models import CompoundStructure, Rule, SimpleAmbitRule
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from epdb.views import get_base_context
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from utilities.chem import FormatConverter
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Package = s.GET_PACKAGE_MODEL()
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logger = logging.getLogger(__name__)
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@ -59,9 +56,7 @@ def run_both_engines(SMILES, SMIRKS):
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set(
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[
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normalize_smiles(str(x))
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for x in FormatConverter.sanitize_smiles(
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[str(s) for s in all_rdkit_prods]
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)[0]
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for x in FormatConverter.sanitize_smiles([str(s) for s in all_rdkit_prods])[0]
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]
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)
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)
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@ -85,8 +80,7 @@ def migration(request):
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url="http://localhost:8000/package/32de3cf4-e3e6-4168-956e-32fa5ddb0ce1"
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)
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ALL_SMILES = [
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cs.smiles
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for cs in CompoundStructure.objects.filter(compound__package=BBD)
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cs.smiles for cs in CompoundStructure.objects.filter(compound__package=BBD)
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]
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RULES = SimpleAmbitRule.objects.filter(package=BBD)
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@ -142,9 +136,7 @@ def migration(request):
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)
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for r in migration_status["results"]:
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r["detail_url"] = r["detail_url"].replace(
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"http://localhost:8000", s.SERVER_URL
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)
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r["detail_url"] = r["detail_url"].replace("http://localhost:8000", s.SERVER_URL)
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context.update(**migration_status)
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@ -152,8 +144,6 @@ def migration(request):
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def migration_detail(request, package_uuid, rule_uuid):
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current_user = _anonymous_or_real(request)
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if request.method == "GET":
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context = get_base_context(request)
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@ -235,9 +225,7 @@ def compare(request):
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context["smirks"] = (
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"[#1,#6:6][#7;X3;!$(NC1CC1)!$([N][C]=O)!$([!#8]CNC=O):1]([#1,#6:7])[#6;A;X4:2][H:3]>>[#1,#6:6][#7;X3:1]([#1,#6:7])[H:3].[#6;A:2]=O"
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)
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context["smiles"] = (
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"C(CC(=O)N[C@@H](CS[Se-])C(=O)NCC(=O)[O-])[C@@H](C(=O)[O-])N"
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)
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context["smiles"] = "C(CC(=O)N[C@@H](CS[Se-])C(=O)NCC(=O)[O-])[C@@H](C(=O)[O-])N"
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return render(request, "compare.html", context)
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elif request.method == "POST":
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