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Author:
Thanapat Worakul
License:
MIT
Summary:
A unified generative AI framework for 3D molecular generation using diffusion models
Latest version:
1.7.0
Required dependencies:
ase
|
biotite
|
click
|
datamol
|
decorator
|
e3nn
|
fire
|
hydra-colorlog
|
hydra-core
|
lightning
|
lightning-utilities
|
matplotlib
|
networkx
|
numpy
|
omegaconf
|
pandas
|
psutil
|
pytorch-lightning
|
pyyaml
|
rdkit
|
rich
|
rootutils
|
scikit-learn
|
scipy
|
seaborn
|
tensordict
|
torchmetrics
|
tqdm
|
wandb
Optional dependencies:
biopython
|
black
|
dgl
|
dscribe
|
flake8
|
furo
|
isort
|
mendeleev
|
morfeus-ml
|
mypy
|
myst-parser
|
oddt
|
open3d
|
openbabel
|
posebusters
|
posecheck
|
pre-commit
|
pytest
|
pytest-cov
|
pytest-mock
|
rmsd
|
safetensors
|
scikit-image
|
sphinx
|
sphinx-autoapi
|
sphinx-copybutton
|
sphinx-design
|
sphinx-sitemap
|
torch
|
torch-cluster
|
torch-geometric
|
torch-scatter
|
torch-sparse
|
torch-spline-conv
|
torchaudio
|
torchvision
|
trimesh
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