src/data_preprocessing/create_model_inputs.py

"""
In this file, the input functions for query and support set molecules are defined.
Input is assumed to be either a SMILES string, a list of SMILES strings, or a pandas
dataframe.
"""

#---------------------------------------------------------------------------------------
# Dependencies
import pandas as pd
from typing import List
import torch

from src.data_preprocessing.create_descriptors import preprocess_molecules

#---------------------------------------------------------------------------------------
# Define main functions
def create_query_input(smiles_input: [str, List[str], pd.DataFrame]):
    """
    This function creates the input for the query molecules.
    """
    
    # Create vector representation
    numpy_vector_representation = preprocess_molecules(smiles_input)
    assert len(numpy_vector_representation.shape) == 2
    
    # Create pytorch tensor
    tensor = torch.from_numpy(numpy_vector_representation).unsqueeze(1).float()

    return tensor

def create_support_set_input(smiles_input: [str, List[str], pd.DataFrame]):
    """
    This function creates the input for the support set molecules.
    """
    
    # Create vector representation
    numpy_vector_representation = preprocess_molecules(smiles_input)
    assert len(numpy_vector_representation.shape) == 2
    
    size = numpy_vector_representation.shape[0]
    
    # Create pytorch tensors
    tensor = torch.from_numpy(numpy_vector_representation).unsqueeze(0).float()
    size = torch.tensor(size)

    return tensor, size