name: methano_env
channels:
  - conda-forge
  - bioconda
  - defaults
dependencies:
  - python=3.8
  - ipykernel
  - scikit-learn
  - pytorch
  - seaborn
  - rdkit
  - pytorch_geometric
  - transformers
  - plotly
  - numpy
  - pandas
  - libgfortran5
  - openblas
  - openbabel
  - xtb
  - conda-forge::crest
prefix: /opt/anaconda3/envs/methano_env