[Fix] Post Modern UI deploy Bugfixes (#240)

Co-authored-by: Tim Lorsbach <tim@lorsba.ch>
Reviewed-on: enviPath/enviPy#240

envipath/settings.py

@@ -366,7 +366,7 @@ LOGIN_EXEMPT_URLS = [
     "/cookie-policy",
     "/about",
     "/contact",
-    "/jobs",
+    "/careers",
     "/cite",
     "/legal",
 ]

epdb/models.py

@@ -2282,6 +2282,13 @@ class PackageBasedModel(EPModel):
         return Dataset.load(ds_path)
 
     def retrain(self):
+        # Reset eval fields
+        self.eval_results = {}
+        self.eval_packages.clear()
+        self.model_status = False
+        self.save()
+
+        # Do actual retrain
         self.build_dataset()
         self.build_model()
 
@@ -2319,7 +2326,7 @@ class PackageBasedModel(EPModel):
         self.save()
 
     def evaluate_model(self, multigen: bool, eval_packages: List["Package"] = None, **kwargs):
-        if self.model_status != self.BUILT_NOT_EVALUATED:
+        if self.model_status not in [self.BUILT_NOT_EVALUATED, self.FINISHED]:
             raise ValueError(f"Can't evaluate a model in state {self.model_status}!")
 
         if multigen:
@@ -2327,9 +2334,12 @@ class PackageBasedModel(EPModel):
             self.save()
 
         if eval_packages is not None:
+            self.eval_packages.clear()
             for p in eval_packages:
                 self.eval_packages.add(p)
 
+        self.eval_results = {}
+
         self.model_status = self.EVALUATING
         self.save()
 
@@ -2383,9 +2393,14 @@ class PackageBasedModel(EPModel):
             recall = {f"{t:.2f}": [] for t in thresholds}
 
             # Note: only one root compound supported at this time
-            root_compounds = [
+            root_compounds = []
-                [p.default_node_label.smiles for p in p.root_nodes][0] for p in pathways
+            for pw in pathways:
-            ]
+                if pw.root_nodes:
+                    root_compounds.append(pw.root_nodes[0].default_node_label)
+                else:
+                    logger.info(
+                        f"Skipping MG Eval of Pathway {pw.name} ({pw.uuid}) as it has no root compounds!"
+                    )
 
             # As we need a Model Instance in our setting, get a fresh copy from db, overwrite the serialized mode and
             # pass it to the setting used in prediction
@@ -3192,7 +3207,7 @@ class EnviFormer(PackageBasedModel):
         return args
 
     def evaluate_model(self, multigen: bool, eval_packages: List["Package"] = None, **kwargs):
-        if self.model_status != self.BUILT_NOT_EVALUATED:
+        if self.model_status not in [self.BUILT_NOT_EVALUATED, self.FINISHED]:
             raise ValueError(f"Can't evaluate a model in state {self.model_status}!")
 
         if multigen:
@@ -3200,9 +3215,12 @@ class EnviFormer(PackageBasedModel):
             self.save()
 
         if eval_packages is not None:
+            self.eval_packages.clear()
             for p in eval_packages:
                 self.eval_packages.add(p)
 
+        self.eval_results = {}
+
         self.model_status = self.EVALUATING
         self.save()
 

epdb/views.py

@@ -5,6 +5,7 @@ from typing import Any, Dict, List
 import nh3
 from django.conf import settings as s
 from django.contrib.auth import get_user_model
+from django.core.exceptions import BadRequest
 from django.http import HttpResponse, HttpResponseBadRequest, HttpResponseNotAllowed, JsonResponse
 from django.shortcuts import redirect, render
 from django.urls import reverse
@@ -319,7 +320,7 @@ def get_base_context(request, for_user=None) -> Dict[str, Any]:
 
 
 def _anonymous_or_real(request):
-    if request.user.is_authenticated and not request.user.is_anonymous:
+    if request.user and (request.user.is_authenticated and not request.user.is_anonymous):
         return request.user
     return get_user_model().objects.get(username="anonymous")
 
@@ -1261,8 +1262,12 @@ def package_compounds(request, package_uuid):
         compound_name = request.POST.get("compound-name")
         compound_smiles = request.POST.get("compound-smiles")
         compound_description = request.POST.get("compound-description")
-
+        try:
-        c = Compound.create(current_package, compound_smiles, compound_name, compound_description)
+            c = Compound.create(
+                current_package, compound_smiles, compound_name, compound_description
+            )
+        except ValueError as e:
+            raise BadRequest(str(e))
 
         return redirect(c.url)
 
@@ -2819,14 +2824,18 @@ def settings(request):
     context = get_base_context(request)
 
     if request.method == "GET":
+        context = get_base_context(request)
+        context["title"] = "enviPath - Settings"
+
         context["object_type"] = "setting"
-        # Even if settings are aready in "meta", for consistency add it on root level
-        context["settings"] = SettingManager.get_all_settings(current_user)
         context["breadcrumbs"] = [
             {"Home": s.SERVER_URL},
             {"Group": s.SERVER_URL + "/setting"},
         ]
-        return
+
+        context["objects"] = SettingManager.get_all_settings(current_user)
+
+        return render(request, "collections/objects_list.html", context)
     elif request.method == "POST":
         if s.DEBUG:
             for k, v in request.POST.items():

templates/actions/objects/model.html

@@ -7,22 +7,26 @@
       <i class="glyphicon glyphicon-edit"></i> Edit Model</a
     >
   </li>
-  <li>
+  {% if model.model_status == 'BUILT_NOT_EVALUATED' or model.model_status == 'FINISHED' %}
-    <a
+    <li>
-      role="button"
+      <a
-      onclick="document.getElementById('evaluate_model_modal').showModal(); return false;"
+        role="button"
-    >
+        onclick="document.getElementById('evaluate_model_modal').showModal(); return false;"
-      <i class="glyphicon glyphicon-ok"></i> Evaluate Model</a
+      >
-    >
+        <i class="glyphicon glyphicon-ok"></i> Evaluate Model</a
-  </li>
+      >
-  <li>
+    </li>
-    <a
+  {% endif %}
-      role="button"
+  {% if model.model_status == 'BUILT_NOT_EVALUATED' or model.model_status == 'FINISHED' %}
-      onclick="document.getElementById('retrain_model_modal').showModal(); return false;"
+    <li>
-    >
+      <a
-      <i class="glyphicon glyphicon-repeat"></i> Retrain Model</a
+        role="button"
-    >
+        onclick="document.getElementById('retrain_model_modal').showModal(); return false;"
-  </li>
+      >
+        <i class="glyphicon glyphicon-repeat"></i> Retrain Model</a
+      >
+    </li>
+  {% endif %}
   <li>
     <a
       class="button"

templates/collections/objects_list.html

@@ -471,7 +471,7 @@
       <!-- Unreviewable objects such as User / Group / Setting -->
       <div class="card bg-base-100">
         <div class="card-body">
-          <ul class="menu bg-base-200 rounded-box">
+          <ul class="menu bg-base-200 rounded-box w-full">
             {% for obj in objects %}
               {% if object_type == 'user' %}
                 <li>

templates/modals/objects/evaluate_model_modal.html

@@ -45,7 +45,6 @@
             name="model-evaluation-packages"
             class="select select-bordered w-full h-48"
             multiple
-            required
           >
             <optgroup label="Reviewed Packages">
               {% for obj in meta.readable_packages %}

templates/modals/objects/generic_set_aliases_modal.html

@@ -65,6 +65,7 @@
           method: 'POST',
           headers: {
             'Content-Type': 'application/x-www-form-urlencoded',
+            'X-CSRFToken': document.querySelector('[name=csrfmiddlewaretoken]').value
           },
           body: formData
         });

templates/modals/objects/set_license_modal.html

@@ -52,7 +52,7 @@
   }"
   @close="reset()"
 >
-  <div class="modal-box">
+  <div class="modal-box max-w-2xl">
     <!-- Header -->
     <h3 class="text-lg font-bold">Set License</h3>
 

utilities/ml.py

@@ -26,26 +26,38 @@ from utilities.chem import FormatConverter, PredictionResult
 logger = logging.getLogger(__name__)
 
 if TYPE_CHECKING:
-    from epdb.models import Rule, CompoundStructure, Reaction
+    from epdb.models import Rule, CompoundStructure
 
 
 class Dataset(ABC):
-    def __init__(self, columns: List[str] = None, data: List[List[str | int | float]] | pl.DataFrame = None):
+    def __init__(
-        if isinstance(data, pl.DataFrame):  # Allows for re-creation of self in cases like indexing with __getitem__
+        self, columns: List[str] = None, data: List[List[str | int | float]] | pl.DataFrame = None
+    ):
+        if isinstance(
+            data, pl.DataFrame
+        ):  # Allows for re-creation of self in cases like indexing with __getitem__
             self.df = data
         else:
             # Build either an empty dataframe with columns or fill it with list of list data
             if data is not None and len(columns) != len(data[0]):
-                raise ValueError(f"Header and Data are not aligned {len(columns)} columns vs. {len(data[0])} columns")
+                raise ValueError(
+                    f"Header and Data are not aligned {len(columns)} columns vs. {len(data[0])} columns"
+                )
             if columns is None:
                 raise ValueError("Columns can't be None if data is not already a DataFrame")
-            self.df = pl.DataFrame(data=data, schema=columns, orient="row", infer_schema_length=None)
+            self.df = pl.DataFrame(
+                data=data, schema=columns, orient="row", infer_schema_length=None
+            )
 
     def add_rows(self, rows: List[List[str | int | float]]):
         """Add rows to the dataset. Extends the polars dataframe stored in self"""
         if len(self.columns) != len(rows[0]):
-            raise ValueError(f"Header and Data are not aligned {len(self.columns)} columns vs. {len(rows[0])} columns")
+            raise ValueError(
-        new_rows = pl.DataFrame(data=rows, schema=self.columns, orient="row", infer_schema_length=None)
+                f"Header and Data are not aligned {len(self.columns)} columns vs. {len(rows[0])} columns"
+            )
+        new_rows = pl.DataFrame(
+            data=rows, schema=self.columns, orient="row", infer_schema_length=None
+        )
         self.df.extend(new_rows)
 
     def add_row(self, row: List[str | int | float]):
@@ -90,7 +102,9 @@ class Dataset(ABC):
         """Item is passed to polars allowing for advanced indexing.
         See https://docs.pola.rs/api/python/stable/reference/dataframe/api/polars.DataFrame.__getitem__.html#polars.DataFrame.__getitem__"""
         res = self.df[item]
-        if isinstance(res, pl.DataFrame):  # If we get a dataframe back from indexing make new self with res dataframe
+        if isinstance(
+            res, pl.DataFrame
+        ):  # If we get a dataframe back from indexing make new self with res dataframe
             return self.__class__(data=res)
         else:  # If we don't get a dataframe back (likely base type, int, str, float etc.) return the item
             return res
@@ -111,9 +125,7 @@ class Dataset(ABC):
         return self.df.to_numpy()
 
     def __repr__(self):
-        return (
+        return f"<{self.__class__.__name__} #rows={len(self.df)} #cols={len(self.columns)}>"
-            f"<{self.__class__.__name__} #rows={len(self.df)} #cols={len(self.columns)}>"
-        )
 
     def __len__(self):
         return len(self.df)
@@ -130,9 +142,25 @@ class Dataset(ABC):
     def with_columns(self, *exprs, **name_exprs):
         return self.__class__(data=self.df.with_columns(*exprs, **name_exprs))
 
-    def sort(self, by, *more_by, descending=False, nulls_last=False, multithreaded=True, maintain_order=False):
+    def sort(
-        return self.__class__(data=self.df.sort(by, *more_by, descending=descending, nulls_last=nulls_last,
+        self,
-                                                multithreaded=multithreaded, maintain_order=maintain_order))
+        by,
+        *more_by,
+        descending=False,
+        nulls_last=False,
+        multithreaded=True,
+        maintain_order=False,
+    ):
+        return self.__class__(
+            data=self.df.sort(
+                by,
+                *more_by,
+                descending=descending,
+                nulls_last=nulls_last,
+                multithreaded=multithreaded,
+                maintain_order=maintain_order,
+            )
+        )
 
     def item(self, row=None, column=None):
         return self.df.item(row, column)
@@ -149,7 +177,9 @@ class RuleBasedDataset(Dataset):
     def __init__(self, num_labels=None, columns=None, data=None):
         super().__init__(columns, data)
         # Calculating num_labels allows functions like getitem to be in the base Dataset as it unifies the init.
-        self.num_labels: int = num_labels if num_labels else sum([1 for c in self.columns if "obs_" in c])
+        self.num_labels: int = (
+            num_labels if num_labels else sum([1 for c in self.columns if "obs_" in c])
+        )
         # Pre-calculate the ids of columns for features/labels, useful later in X and y
         self._struct_features: List[int] = self.block_indices("feature_")
         self._triggered: List[int] = self.block_indices("trig_")
@@ -200,7 +230,12 @@ class RuleBasedDataset(Dataset):
         return res
 
     @staticmethod
-    def generate_dataset(reactions, applicable_rules, educts_only=True, feat_funcs: List["Callable | Descriptor"]=None):
+    def generate_dataset(
+        reactions,
+        applicable_rules,
+        educts_only=True,
+        feat_funcs: List["Callable | Descriptor"] = None,
+    ):
         if feat_funcs is None:
             feat_funcs = [FormatConverter.maccs]
         _structures = set()  # Get all the structures
@@ -253,7 +288,7 @@ class RuleBasedDataset(Dataset):
                         smi = cs.smiles
                         try:
                             smi = FormatConverter.standardize(smi, remove_stereo=True)
-                        except Exception as e:
+                        except Exception:
                             logger.debug(f"Standardizing SMILES failed for {smi}")
                         standardized_products.append(smi)
                     if len(set(standardized_products).difference(triggered[key])) == 0:
@@ -266,10 +301,12 @@ class RuleBasedDataset(Dataset):
                 feats = feat_func(compounds[0].smiles)
             start_i = len(feat_columns)
             feat_columns.extend([f"feature_{start_i + i}" for i, _ in enumerate(feats)])
-        ds_columns = (["structure_id"] +
+        ds_columns = (
-                      feat_columns +
+            ["structure_id"]
-                      [f"trig_{r.uuid}" for r in applicable_rules] +
+            + feat_columns
-                      [f"obs_{r.uuid}" for r in applicable_rules])
+            + [f"trig_{r.uuid}" for r in applicable_rules]
+            + [f"obs_{r.uuid}" for r in applicable_rules]
+        )
         rows = []
 
         for i, comp in enumerate(compounds):
@@ -337,7 +374,9 @@ class RuleBasedDataset(Dataset):
 
     def add_probs(self, probs):
         col_names = [f"prob_{self.columns[r_id].split('_')[-1]}" for r_id in self._observed]
-        self.df = self.df.with_columns(*[pl.Series(name, probs[:, j]) for j, name in enumerate(col_names)])
+        self.df = self.df.with_columns(
+            *[pl.Series(name, probs[:, j]) for j, name in enumerate(col_names)]
+        )
         self.has_probs = True
 
     def to_arff(self, path: "Path"):
@@ -910,6 +949,10 @@ def prune_graph(graph, threshold):
     """
     Removes edges with probability below the threshold, then keep the subgraph reachable from the root node.
     """
+
+    if graph.number_of_nodes() == 0:
+        return
+
     while True:
         try:
             cycle = nx.find_cycle(graph)