Modern and fast molecular analysis and modeling library for C++ and Python
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Updated
May 29, 2024 - C++
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molecular-analysis
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This project implements a Graph Neural Network (GNN) model for classifying molecules in the context of Traditional Chinese Medicine drug-likeness. The model uses molecular graph representations and deep learning techniques to predict whether a given molecule is druglike
bioinformatics clustering transformer molecular-analysis fragment-analysis gnn traditional-chinese-medicine drug-likeness
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Updated
Sep 28, 2024 - Jupyter Notebook
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