pyproject.toml

[build-system]
requires = ["setuptools"]
build-backend = "setuptools.build_meta"

[tool.setuptools.packages.find]
exclude = ['checkpoints', 'example_configs']

[project]
name = "NMR2Struct"
version = "0.0.1"
authors = [
  { name="Frank Hu", email="frankhu@stanford.edu" },
]
description = "NMR structure elucidation"
readme = "README.md"
requires-python = ">=3.8"
classifiers = [
    "Programming Language :: Python :: 3",
    "Operating System :: OS Independent",
]

[project.urls]
Homepage = "https://github.com/FranklinHu1/NMR2Struct"

[project.scripts]
nmr_train = "nmr.scripts.run_nmr_training:main"
nmr_train_lightning = "nmr.scripts.train_lightning:main"
nmr_infer = "nmr.scripts.run_nmr_inference:main"
nmr_analyze = "nmr.scripts.run_nmr_analysis:main"
modify_config_auto_restart = "nmr.scripts.modify_config_auto_restart:main"
available_models = "nmr.models:get_all_models"
input_formats = "nmr.data:get_input_generators"
target_formats = "nmr.data:get_target_generators"
network_components = "nmr.networks:get_component_report"
nmr_infer_single_spectrum = "nmr.scripts.run_nmr_inference_single_spectrum:main"