rxngraphormer
Package for a novel graph-based transformer model for reaction prediction
Installation
In a virtualenv (see these instructions if you need to create one):
pip3 install rxngraphormer
Dependencies
- pip
- dgl
- requests
- ipykernel
- torch-cluster
- xmltodict
- zict
- ipython
- jdcal
- torch
- xlwt
- jupyter-packaging
- tensorboard
- matplotlib
- numpydoc
- torchtext
- scikit-learn
- numexpr
- regex
- jsonschema
- html5lib
- xlsxwriter
- pyg-lib
- torch-scatter
- tqdm
- torchsummary
- dgllife
- ipython-genutils
- jinja2
- json5
- setuptools
- yapf
- scipy
- jupyter-core
- networkx
- rxnmapper
- jedi
- python-box
- zipp
- six
- jupyter
- markupsafe
- torch-spline-conv
- openpyxl
- wheel
- xlrd
- scikit-image
- isort
- jupyter-server
- rdkit
- pandas
- jeepney
- torch-sparse
- localmapper
- pillow
- jupyter-console
- jupyter-client
- ipywidgets
- cython
- joblib
- lxml
- numba
- seaborn
- torch-geometric
- zc-lockfile
- numpy
- opennmt-py
- h5py
Releases
| Version | Released | Bullseye Python 3.9 |
Bookworm Python 3.11 |
Trixie Python 3.13 |
Files |
|---|---|---|---|---|---|
| 1.0.1 | 2025-10-15 | ||||
| 0.6.2 | 2025-02-25 | ||||
| 0.6.1 | 2025-02-25 | ||||
| 0.6.0 | 2025-02-25 | ||||
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