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env.yml
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env.yml
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name: crux3
channels:
- defaults
- pytorch
- nvidia
- rdkit
- rmg
- mordred-descriptor
- conda-forge
dependencies:
- cudatoolkit=11.6.0
- descriptastorus=2.2.0
- grpcio=1.42.0
- h5py=3.6.0=mpi_openmpi_*
- hdf5=1.12.1
- ipykernel=6.15.2
- ipython=7.31.1
- joblib=1.2.0
- jupyterlab=3.5.2
- libprotobuf=3.20.3
- matplotlib=3.5.2
- mordred=1.2.0
- mpi=1.0=openmpi
- mpi4py=3.1.3
- nbclassic=0.4.8
- nbclient=0.5.13
- nbconvert=6.5.4
- nbformat=5.7.0
- notebook=6.5.2
- pandas=1.3.5
- pip=22.3.1
- plotly=5.9.0
- python=3.7.15
- pytorch=1.13.0=py3.7_cuda11.6_cudnn8.3.2_0
- pytorch-cuda=11.6
- rdkit=2020.09.1.0
- scikit-learn=1.0.2
- scipy=1.7.3
- setuptools=65.6.3
- torchdata=0.5.0
- torchmetrics=0.11.1
- tqdm=4.64.1
- pip:
- click==8.1.3
- darglint==1.8.1
- dpu-utils==0.6.1
- lightning==1.9.3
- more-itertools==9.0.0
- numpy==1.21.6
- onnxruntime==1.14.0
- onnxruntime-gpu==1.14.0
- protobuf==3.19.6
- pyprojroot==0.2.0
- torch-tb-profiler==0.4.1
- umap-learn==0.5.3
- -e .
- -e ./lite/[gpu]