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  1. ChemSelML ChemSelML Public

    A trivial demo of chemical regioselectivity prediction via machine learning

    Python 12 5

  2. ReacHGNN ReacHGNN Public

    A novel molecular graph heterogeneous graph neural network (HGNN) for capturing local intermolecular reactivity.

    Python 2

  3. OpenNMT-py OpenNMT-py Public

    Forked from OpenNMT/OpenNMT-py

    Open Source Neural Machine Translation in PyTorch

    Python 1

  4. cclib cclib Public

    Forked from cclib/cclib

    Parsers and algorithms for computational chemistry logfiles

    Python

  5. YouCompleteMe YouCompleteMe Public

    Forked from ycm-core/YouCompleteMe

    A code-completion engine for Vim

    Python 1

  6. LazyChem LazyChem Public

    Some computational chemistry scripts for automatically processing Gaussian software job files

    Python 1

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February 2025

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