prepmd/pyproject.toml at main · CCPBioSim/prepmd · GitHub

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[project]
name = "prepmd"
version = "1.0"
authors = [{name = "Rob Welch", email = "robert.welch@stfc.ac.uk"}]
description = "Automatically prepare pdb/mmCif structures for molecular dynamics simulations"

readme = "README.md"
license = "AGPL-3.0-or-later"

dependencies = [
   "requests",
   "openmm",
   "pdbfixer",
#   "modeller",
   "biopython",
   "pdb2pqr",
   "mdanalysis",
   "rdkit",
   "openmmforcefields",
#   "openff-toolkit",
#  "requests",
#  "openmm==8.2.0",
#  "pdbfixer==1.11",
  #"gemmi==0.7.1",
#  "modeller==10.7",
#  "biopython==1.85",
]

[project.optional-dependencies]
docs = [
    "sphinx>=9,<10",
    "nbsphinx>=0.9,<1.0",
    "sphinx_rtd_theme>=3,<3.2",
    "sphinx_copybutton>=0.5,<1.0",
    "sphinxcontrib-contentui>=0.2,<1.0",
    "sphinxcontrib-details-directive>=0.1,<1.0",
    "furo>=2025.0,<2026.0",
    "markupsafe>=3.0,<4.0",
    "myst-parser"
]

[project.scripts]
prepmd = "prepmd.prep:entry_point"
runmd = "prepmd.run:entry_point"
prep-license = "prepmd.add_modeller_license:entry_point"