enviPy-bayer/migration/views.py

import gzip
import json
import logging
import os.path
from datetime import datetime

from django.conf import settings as s
from django.http import HttpResponseNotAllowed
from django.shortcuts import render

from epdb.logic import PackageManager
from epdb.models import Rule, SimpleAmbitRule, Package, CompoundStructure
from epdb.views import get_base_context, _anonymous_or_real
from utilities.chem import FormatConverter


from rdkit import Chem
from rdkit.Chem.MolStandardize import rdMolStandardize

logger = logging.getLogger(__name__)


def normalize_smiles(smiles):
    m1 = Chem.MolFromSmiles(smiles)
    if m1 is None:
        print("Couldnt read smi: ", smiles)
        return smiles
    Chem.RemoveStereochemistry(m1)
    # Normalizer takes care of charge/tautomer/resonance standardization
    normalizer = rdMolStandardize.Normalizer()
    return Chem.MolToSmiles(normalizer.normalize(m1), canonical=True)


def run_both_engines(SMILES, SMIRKS):
    from envipy_ambit import apply

    ambit_res = apply(SMIRKS, SMILES)
    # ambit_res, ambit_errors = FormatConverter.sanitize_smiles([str(s) for s in ambit_res])

    ambit_res = list(
        set(
            [
                normalize_smiles(str(x))
                for x in FormatConverter.sanitize_smiles([str(s) for s in ambit_res])[0]
            ]
        )
    )

    products = FormatConverter.apply(SMILES, SMIRKS)

    all_rdkit_prods = []
    for ps in products:
        for p in ps:
            all_rdkit_prods.append(p)

    all_rdkit_prods = list(set(all_rdkit_prods))
    # all_rdkit_res, rdkit_errors = FormatConverter.sanitize_smiles(all_rdkit_prods)
    all_rdkit_res = list(
        set(
            [
                normalize_smiles(str(x))
                for x in FormatConverter.sanitize_smiles(
                    [str(s) for s in all_rdkit_prods]
                )[0]
            ]
        )
    )
    # return ambit_res, ambit_errors, all_rdkit_res, rdkit_errors
    return ambit_res, 0, all_rdkit_res, 0


def migration(request):
    if request.method == "GET":
        context = get_base_context(request)

        if (
            os.path.exists(s.BASE_DIR / "fixtures" / "migration_status_per_rule.json")
            and request.GET.get("force") is None
        ):
            migration_status = json.load(
                open(s.BASE_DIR / "fixtures" / "migration_status_per_rule.json")
            )
        else:
            BBD = Package.objects.get(
                url="http://localhost:8000/package/32de3cf4-e3e6-4168-956e-32fa5ddb0ce1"
            )
            ALL_SMILES = [
                cs.smiles
                for cs in CompoundStructure.objects.filter(compound__package=BBD)
            ]
            RULES = SimpleAmbitRule.objects.filter(package=BBD)

            results = list()
            num_rules = len(RULES)
            success = 0
            error = 0
            total = 0

            for i, r in enumerate(RULES):
                logger.debug(f"\r{i + 1:03d}/{num_rules}")
                res = True
                for smiles in ALL_SMILES:
                    try:
                        ambit_res, _, rdkit_res, _ = run_both_engines(smiles, r.smirks)

                        res &= set(ambit_res) == set(rdkit_res)
                    except Exception as e:
                        logger.error(e)

                results.append(
                    {
                        "name": r.name,
                        "detail_url": s.SERVER_URL
                        + "/migration/"
                        + r.url.replace("https://envipath.org/", "").replace(
                            "http://localhost:8000/", ""
                        ),
                        "id": str(r.uuid),
                        "url": r.url,
                        "status": res,
                    }
                )

                if res:
                    success += 1
                else:
                    error += 1

                total += 1
            results = sorted(results, key=lambda x: (x["status"], x["name"]))

            migration_status = {
                "results": results,
                "success": success,
                "error": error,
                "total": total,
            }

            json.dump(
                migration_status,
                open(s.BASE_DIR / "fixtures" / "migration_status_per_rule.json", "w"),
            )

        for r in migration_status["results"]:
            r["detail_url"] = r["detail_url"].replace(
                "http://localhost:8000", s.SERVER_URL
            )

        context.update(**migration_status)

        return render(request, "migration.html", context)


def migration_detail(request, package_uuid, rule_uuid):
    current_user = _anonymous_or_real(request)

    if request.method == "GET":
        context = get_base_context(request)

        BBD = Package.objects.get(name="EAWAG-BBD")
        STRUCTURES = CompoundStructure.objects.filter(compound__package=BBD)
        rule = Rule.objects.get(package=BBD, uuid=rule_uuid)

        bt_rule_name = rule.name
        smirks = rule.smirks

        res = True
        results = []

        all_prods = set()
        for structure in STRUCTURES:
            ambit_smiles, ambit_errors, rdkit_smiles, rdkit_errors = run_both_engines(
                structure.smiles, smirks
            )

            for x in ambit_smiles:
                all_prods.add(x)

            # TODO mode "intersection"
            # partial_res = (len(set(ambit_smiles).intersection(set(rdkit_smiles))) > 0) or (len(ambit_smiles) == 0)
            # FAILED (failures=18)

            # TODO mode = "full ambit"
            # partial_res = len(set(ambit_smiles).intersection(set(rdkit_smiles))) == len(set(ambit_smiles))
            # FAILED (failures=34)

            # TODO mode = "equality"
            partial_res = set(ambit_smiles) == set(rdkit_smiles)
            # FAILED (failures=30)

            if len(ambit_smiles) or len(rdkit_smiles):
                temp = {
                    "url": structure.url,
                    "id": str(structure.uuid),
                    "name": structure.name,
                    "initial_smiles": structure.smiles,
                    "ambit_smiles": sorted(list(ambit_smiles)),
                    "rdkit_smiles": sorted(list(rdkit_smiles)),
                    "status": set(ambit_smiles) == set(rdkit_smiles),
                }
                detail = f"""
                        BT: {bt_rule_name}
                        SMIRKS: {smirks}
                        Compound: {structure.smiles}
                        Compound URL: {structure.url}
                        Num ambit: {len(set(ambit_smiles))}
                        Num rdkit: {len(set(rdkit_smiles))}
                        Num Intersection A: {len(set(ambit_smiles).intersection(set(rdkit_smiles)))}
                        Num Intersection B: {len(set(rdkit_smiles).intersection(set(ambit_smiles)))}
                        Difference A: {set(ambit_smiles).difference(set(rdkit_smiles))}
                        Difference B: {set(rdkit_smiles).difference(set(ambit_smiles))}
                        ambit products: {ambit_smiles}
                        rdkit products: {rdkit_smiles}
                        ambit_errors: {ambit_errors}
                        rdkit_errors: {rdkit_errors}
                    """

                temp["detail"] = "\n".join([x.strip() for x in detail.split("\n")])

                results.append(temp)

            res &= partial_res

        results = sorted(results, key=lambda x: x["status"])
        context["results"] = results
        context["res"] = res
        context["bt_rule_name"] = bt_rule_name
        return render(request, "migration_detail.html", context)


def compare(request):
    context = get_base_context(request)

    if request.method == "GET":
        context["smirks"] = (
            "[#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"
        )
        context["smiles"] = (
            "C(CC(=O)N[C@@H](CS[Se-])C(=O)NCC(=O)[O-])[C@@H](C(=O)[O-])N"
        )
        return render(request, "compare.html", context)

    elif request.method == "POST":
        smiles = request.POST.get("smiles")
        smirks = request.POST.get("smirks")

        from envipy_ambit import apply

        ambit_res = apply(smirks, smiles)
        ambit_res, _ = FormatConverter.sanitize_smiles([str(x) for x in ambit_res])

        products = FormatConverter.apply(smiles, smirks)

        all_rdkit_prods = []
        for ps in products:
            for p in ps:
                all_rdkit_prods.append(p)

        all_rdkit_prods = list(set(all_rdkit_prods))

        rdkit_res, _ = FormatConverter.sanitize_smiles(all_rdkit_prods)
        context["result"] = True
        context["ambit_res"] = sorted(set(ambit_res))
        context["rdkit_res"] = sorted(set(rdkit_res))
        context["diff"] = sorted(set(ambit_res).difference(set(rdkit_res)))
        context["smirks"] = smirks
        context["smiles"] = smiles

        r = SimpleAmbitRule.objects.filter(smirks=smirks)

        if r.exists():
            context["rule"] = r.first()

        return render(request, "compare.html", context)

    else:
        return HttpResponseNotAllowed(["GET", "POST"])