Popular repositories Loading

1. ChemSelML ChemSelML Public

   A trivial demo of chemical regioselectivity prediction via machine learning

   Python 11 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