PyPI page
Author:
Tieu Long Phan
Summary:
Interpretable 2D GFN2-xTB energy prediction and isomer ranking
Latest version:
0.5.0
Required dependencies:
numpy
|
rdkit
|
synkit
Optional dependencies:
black
|
chemprop
|
flake8
|
joblib
|
ord-schema
|
pandas
|
pytest
|
scikit-learn
|
scipy
|
sphinx
|
sphinx-copybutton
|
sphinx-rtd-theme
|
sphinxcontrib-bibtex
|
tblite
|
thermo
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