Merge branch 'thesis_augmented_gnn' of https://github.com/ChEB-AI/python-chebai-graph into thesis_augmented_gnn

Author: aditya0by0

chebai_graph/models/base.py

@@ -1,4 +1,5 @@
 from abc import ABC, abstractmethod
+from typing import Optional
 
 import torch
 from chebai.models.base import ChebaiBaseNet
@@ -73,7 +74,7 @@ class GraphNetWrapper(GraphBaseNet, ABC):
     """
 
     def __init__(
-        self, config: dict, n_linear_layers: int, n_molecule_properties: int, **kwargs
+        self, config: dict, n_linear_layers: int, n_molecule_properties: Optional[int] = 0, **kwargs
     ) -> None:
         """
         Initialize the GNN and linear layers.
@@ -90,7 +91,7 @@ def __init__(
         self.activation = torch.nn.ELU
         self.lin_input_dim = self._get_lin_seq_input_dim(
             gnn_out_dim=gnn_out_dim,
-            n_molecule_properties=n_molecule_properties,
+            n_molecule_properties=n_molecule_properties if n_molecule_properties is not None else 0,
         )
 
         lin_hidden_dim = kwargs.get("lin_hidden_dim", gnn_out_dim)

chebai_graph/preprocessing/datasets/chebi.py

@@ -753,3 +753,7 @@ class ChEBI50_Atom_WGNOnly_GraphProp(AugGraphPropMixIn_WithGraphNode, ChEBIOver5
 
 class ChEBI50_WFGE_WGN_AsPerNodeType(GraphPropAsPerNodeType, ChEBIOver50):
     READER = AtomFGReader_WithFGEdges_WithGraphNode
+
+
+class ChEBI100_WFGE_WGN_AsPerNodeType(GraphPropAsPerNodeType, ChEBIOver100):
+    READER = AtomFGReader_WithFGEdges_WithGraphNode