data configs for augmented graphs

Author: aditya0by0

configs/data/chebi50_aug_all_props.yml

@@ -0,0 +1,21 @@
+class_path: chebai_graph.preprocessing.datasets.ChEBI50_WFGE_WGN_GraphProp
+init_args:
+  properties:
+      # Atom properties
+      - chebai_graph.preprocessing.properties.AugAtomType
+      - chebai_graph.preprocessing.properties.AugNumAtomBonds
+      - chebai_graph.preprocessing.properties.AugAtomCharge
+      - chebai_graph.preprocessing.properties.AugAtomAromaticity
+      - chebai_graph.preprocessing.properties.AugAtomHybridization
+      - chebai_graph.preprocessing.properties.AugAtomNumHs
+      - chebai_graph.preprocessing.properties.AtomFunctionalGroup
+      - chebai_graph.preprocessing.properties.AtomNodeLevel
+      - chebai_graph.preprocessing.properties.AtomRingSize
+      - chebai_graph.preprocessing.properties.IsHydrogenBondDonorFG
+      - chebai_graph.preprocessing.properties.IsHydrogenBondAcceptorFG
+      - chebai_graph.preprocessing.properties.IsFGAlkyl
+      # Bond properties
+      - chebai_graph.preprocessing.properties.AugBondType
+      - chebai_graph.preprocessing.properties.AugBondInRing
+      - chebai_graph.preprocessing.properties.AugBondAromaticity
+      - chebai_graph.preprocessing.properties.BondLevel

configs/data/chebi50_augmented_gnn.yml configs/data/chebi50_aug_props_only.ymlconfigs/data/chebi50_augmented_gnn.yml renamed to configs/data/chebi50_aug_props_only.yml

@@ -1,9 +1,12 @@
-class_path: chebai_graph.preprocessing.datasets.ChEBI50GraphFGAugmentorReader
+class_path: chebai_graph.preprocessing.datasets.ChEBI50_WFGE_WGN_GraphProp
 init_args:
   properties:
       # Atom properties
       - chebai_graph.preprocessing.properties.AtomFunctionalGroup
       - chebai_graph.preprocessing.properties.AtomNodeLevel
       - chebai_graph.preprocessing.properties.AtomRingSize
+      - chebai_graph.preprocessing.properties.IsHydrogenBondDonorFG
+      - chebai_graph.preprocessing.properties.IsHydrogenBondAcceptorFG
+      - chebai_graph.preprocessing.properties.IsFGAlkyl
       # Bond properties
       - chebai_graph.preprocessing.properties.BondLevel

configs/data/chebi50_augmented_baseline.yml

@@ -10,4 +10,4 @@ init_args:
       - chebai_graph.preprocessing.properties.AugBondType
       - chebai_graph.preprocessing.properties.AugBondInRing
       - chebai_graph.preprocessing.properties.AugBondAromaticity
-      - chebai_graph.preprocessing.properties.AugRDKit2DNormalized
+      #- chebai_graph.preprocessing.properties.AugRDKit2DNormalized