chem-llm.yml

name: chem-llm

channels:
    - conda-forge
    - bioconda

dependencies:
    - python=3.11
    - pip
    - ipykernel
    - ipython
    - datamol
    - jupyter
    - jupyterlab
    - molfeat
    - nb_conda_kernels
    - openbabel
    - openpyxl=3.1.0
    - pip:
        - accelerate
        - carabiner-tools
        - chemprop
        - datasets
        - deepchem
        - git+https://github.com/bp-kelley/descriptastorus
        - flax
        - huggingface_hub
        - jax==0.4.23
        - https://storage.googleapis.com/jax-releases/cuda12/jaxlib-0.4.23+cuda12.cudnn89-cp311-cp311-manylinux2014_x86_64.whl
        - lightning
        - matplotlib
        - numpy
        - nvidia-cudnn-cu12
        - optax
        - pandas
        - peft
        - rdkit
        - safe-mol
        - git+https://github.com/scbirlab/schemist
        - scikit-learn
        - selfies
        - splito
        - tensorrt
        - tensorflow
        - tensorflow_decision_forests
        - tokenizers
        - torch
        - transformers
        - tqdm
        - umap-learn