pyproject.toml

[build-system]
requires = ["flit_core>=3.4"]
build-backend = "flit_core.buildapi"

[project]
name = "molnetpack"
version = "1.1.10.post1"
authors = [
    { name="Yuhui Hong" },
    { name="Sujun Li" },
    { name="Christopher J Welch" },
    { name="Shane Tichy" },
    { name="Yuzhen Ye" },
    { name="Haixu Tang" }
]
maintainers = [
    { name="Yuhui Hong", email="yuhhong@iu.edu" }, 
]
description = "3DMolMS: prediction of tandem mass spectra from 3D molecular conformations"
readme = "README.md"
license = {file = "LICENSE"}
requires-python = ">=3.8"
classifiers = [
    "Programming Language :: Python :: 3",
    "Operating System :: OS Independent"
]
dependencies = [
    "absl-py",
    "beautifulsoup4",
    "filelock",
    "gdown",
    "grpcio",
    "importlib-metadata",
    "lxml",
    "markdown",
    "markupsafe",
    "molmass",
    "numpy",
    "pandas",
    "protobuf",
    "pysocks",
    "pyteomics",
    "soupsieve",
    "tensorboard",
    "PyYAML",
    "rdkit", 
    "matplotlib",
    "pillow"
]

[project.urls]
Homepage = "https://github.com/JosieHong/3DMolMS/"
Issues = "https://github.com/JosieHong/3DMolMS/issues"
Changelog = "https://github.com/JosieHong/3DMolMS/blob/main/CHANGE_LOG.md"