pyproject.toml

[tool.poetry]
name = "chem-oracle"
version = "0.1.0"
description = "A Bayesian Oracle that automatically interpret the outcomes of chemistry experiments."
authors = ["Hessam Mehr <Hessam.Mehr@glasgow.ac.uk>"]
license = "Apache License 2"
readme = "README.md"
packages = [{include = "chem_oracle"}, {include = "hplc_analyze"}, {include = "ms_analyze"}, {include = "nmr_analyze"}]

[[tool.poetry.source]]
name = "jax-gpu"
url = "https://storage.googleapis.com/jax-releases/jax_cuda_releases.html"
default = false
secondary = false

[[tool.poetry.source]]
name = "jax-cpu"
url = "https://storage.googleapis.com/jax-releases/jax_releases.html"
default = false
secondary = false

[tool.poetry.dependencies]
python = "^3.10,<3.12"
pandas = "^1.5.3"
numpyro = "^0.11.0"
watchdog = "^3.0.0"
rdkit = "^2022.9.5"
seaborn = "^0.12.2"
scikit-learn = "^1.2.2"
scipy = "^1.10.1"
matplotlib = "^3.7.1"
openpyxl = "^3.1.2"
# To run on GPU
jaxlib = {version="^0.4.7", source="jax-gpu"}
# To run on CPU
# jaxlib = {version="^0.4.8", source="jax-cpu"}
tensorflow = "^2.12.0"

[tool.poetry.group.dev.dependencies]
ipython = "^8.12.0"
jupyterlab = "^3.6.3"

[build-system]
requires = ["poetry-core"]
build-backend = "poetry.core.masonry.api"