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Author:
The Rem3Di Authors
Summary:
Smooth, chiral 3D molecular descriptors from atomistic foundation models
Latest version:
0.1.1
Required dependencies:
ase
|
chemiscope
|
datashader
|
pyarrow
|
pydantic
|
pydantic-yaml
|
pymatgen
|
pytdc
|
rdkit
|
umap-learn
|
wandb
|
zarr
Optional dependencies:
bblean
|
cuequivariance
|
cuequivariance-ops-torch-cu12
|
cuequivariance-torch
|
lightgbm
|
mace-torch
|
molfeat
|
nvidia-cusparselt-cu12
|
nvmolkit
|
pandas
|
pyyaml
|
scikit-learn
|
scipy
|
torch
|
torch-sim-atomistic
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