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6 followers · 26 following
  • Southern Methodist University
  • Dallas, Texas

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  1. QM40_dataset_for_ML QM40_dataset_for_ML Public

    QM40 is a QMx type of dataset which includes 150K molecules optimized from B3LYP/6-31G(2df,p) level of theory in the Gaussian16 with QM parameters, optimized coordinates, Mulliken charges and Local…

    Python 18 2

  2. SmartCADD SmartCADD Public

    Forked from SMU-CATCO/SmartCADD

    SmartCADD is an open-source virtual screening platform that combines deep learning, computer-aided drug design (CADD), and quantum mechanics methodologies within a user-friendly Python framework.

    Python

  3. QM_assesment_of_protein_ligand_HB_patterns QM_assesment_of_protein_ligand_HB_patterns Public

    Dataset analysis part of the paper (Quantum Mechanical Assessment of Protein–Ligand Hydrogen Bond Strength Patterns: Insights from Semiempirical Tight-Binding and Local Vibrational Mode Theory)

    Jupyter Notebook

  4. CS_8321_ML_and_Neural_Networks CS_8321_ML_and_Neural_Networks Public

    Labs for CS8321 Machine Learning and neural networks

    Jupyter Notebook