From 770e6b5eecad3a04592f206be61f91dffa7d0f5a Mon Sep 17 00:00:00 2001 From: Rodrigo Vargas Honorato Date: Mon, 22 Apr 2024 14:05:57 +0200 Subject: [PATCH] Update pyproject.toml --- pyproject.toml | 60 ++++++++++++++++++++++---------------------------- 1 file changed, 26 insertions(+), 34 deletions(-) diff --git a/pyproject.toml b/pyproject.toml index 91a4b71..040830c 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -1,51 +1,43 @@ [tool.poetry] -name = "arctic3d" -license = "Apache-2.0" -version = "0.4.1" -description = "Automatic Retrieval and ClusTering of Interfaces in Complexes from 3D structural information" -authors = ["BonvinLab "] +name = "whiscy" +version = "1.2.0" +description = "WHISCY is a software that predicts protein-protein interfaces using conservation and structural information by calculating prediction scores for each surface residue based on sequence alignment." +authors = ["Bonvin Lab "] readme = "README.md" classifiers = [ "Development Status :: 5 - Production/Stable", "License :: OSI Approved :: Apache Software License", - "Programming Language :: Python :: 3.9", - "Topic :: Scientific/Engineering :: Chemistry", + "Operating System :: Unix", + "Programming Language :: Python :: 3.11", "Topic :: Scientific/Engineering :: Bio-Informatics", "Intended Audience :: Science/Research", ] [tool.poetry.dependencies] -python = ">=3.9,<3.12" -bio = "1.6.2" -defusedxml = "0.7.1" -lxml = "5.2.0" -mdanalysis = "2.7.0" -requests = "2.31.0" -biopython = "1.83" -scipy = "1.12.0" -matplotlib = "3.8.2" -pdb-tools = "2.5.0" -pandas = "2.2.1" -openpyxl = "3.1.2" -plotly = "5.19.0" -pdbecif = "1.5" -jsonpickle = "3.0.3" -kaleido = "0.2.1" - -[tool.poetry.scripts] -arctic3d = "arctic3d.cli:maincli" -arctic3d-resclust = "arctic3d.cli_resclust:maincli" -arctic3d-localise = "arctic3d.cli_localise:maincli" -arctic3d-restraints = "arctic3d.cli_restraints:maincli" +python = "^3.11" +biopython = "1.79" [tool.poetry.group.dev.dependencies] -pytest = "^8.1.0" +pytest = "^8.1.1" +coverage = "^7.4.4" pytest-cov = "^5.0.0" -coverage = "^7.4.3" -hypothesis = "^6.100.0" +hypothesis = "^6.100.1" + +[tool.poetry.scripts] +whiscy = "whiscy.cli:main" +whiscy_setup = "whiscy.cli_setup:main" +whiscy_consadjust = "whiscy.cli_consadjust:main" +whiscy_parasmooth = "whiscy.cli_parasmooth:main" +whiscy_resdist = "whiscy.cli_resdist:main" +whiscy_bfactor = "whiscy.cli_bfactor:main" +whiscy_haddock = "whiscy.cli_haddock:main" + +[tool.setuptools] +include-package-data = true +packages = ["src"] -[tool.black] -line-length = 79 +[tool.pytest.ini_options] +pythonpath = ["src"] [build-system] requires = ["poetry-core"]