PyPI page
Author:
The Chemprop Development Team (see LICENSE.txt)
License:
MIT
Summary:
Molecular Property Prediction with Message Passing Neural Networks
Latest version:
2.3.1
Required dependencies:
astartes
|
configargparse
|
cuik-molmaker-pin
|
descriptastorus
|
lightning
|
myerson
|
numpy
|
pandas
|
rdkit
|
rich
|
scikit-learn
|
scipy
|
torch
Optional dependencies:
autopep8
|
black
|
bumpversion
|
docutils
|
flake8
|
hyperopt
|
ipykernel
|
isort
|
matplotlib
|
nbsphinx
|
nbsphinx-link
|
optuna
|
pandoc
|
pydantic
|
pytest
|
pytest-cov
|
ray
|
readthedocs-sphinx-ext
|
setuptools
|
sphinx
|
sphinx-argparse
|
sphinx-autoapi
|
sphinx-autobuild
|
sphinx-book-theme
|
sphinxcontrib-bibtex
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