Obtain Molecule Graph Attributes For GNN

Inputs: List of SMILES String

Outputs:

1. Annotaion of molecules

2. Get Morgan Substrctures

3. Molecule-Graph-Attributes-For-GNN

#1. Atom_Attributes             size: (n_node, n_attr)               type: numpy.array
    1.1 Attributes are Morgan encodings of molecule substructures centered around each atom.
#2. Atom_RXN_Portion            size: (n_rxn_portion)                type: List
    2.1 Reaction portion are extracted through pattern matching of the molecule structures with reaction rules.
#3. Bond_Adjacency_Matrix       size: (n_node, n_node)               type: numpy.array
    3.1 Bond information can be easily obtained using RDKit python libraries.
#4. Bond_Attributes             size: (n_node, n_node, dim_attr)     type: numpy.array
    4.1 Bond Energy is obtained using Alfabet.
    4.2 Bond Length is obtained using RDKit.