pyproject.toml

[build-system]
requires = ["setuptools", "ChimeraX-BundleBuilder"]
build-backend = "chimerax.bundle_builder.cx_pep517"

[project]
# ChimeraX bundle names must start with "ChimeraX-"
# to avoid clashes with package names in pypi.python.org.
# When uploaded to the ChimeraX toolshed, the bundle
# will be displayed without the ChimeraX- prefix.
# To override this name, see the [chimerax] section
# below.
name = "ChimeraX-QScore"
# version = "1.0"
license = { text = "MIT" }
authors= [{name = "Tristan Croll", email="tcroll@altoslabs.com"}]
description = "Q-Score for validation of local model-map fit"
dependencies = [
	"ChimeraX-Core >=1.5"
]
dynamic = ["classifiers", "requires-python", "version"]

[project.readme]
content-type = "text"
text="""ChimeraX implementation of the map-model Q-score, as described in Pintille et al. (2020): https://www.nature.com/articles/s41592-020-0731-1.

Calculates a per-atom estimate of "resolvability" based on the comparison between local map values around 
each atom and an ideal high-resolution Gaussian. A low Q-score typically means that either the local 
resolution is poor, or that the atom is poorly fitted to the map.

Implements qscore command and a GUI interface.
"""
	
[project.urls]
Home = "https://github.com/tristanic/chimerax-qscore"

# To use a dynamic version, add "version" to the project.dynamic
# list, then remove project.version
[tool.setuptools.dynamic]
version = { attr = "src.__version__" }

[chimerax]
# Set this value to a string to give your module name a
# different installed name than the project name. For
# example, ChimeraX-AlignmentHdrs uses this option to
# name its package "alignment_headers"
module-name-override = "qscore"
min-session-version = 1
max-session-version = 1
categories = ["General"]
classifiers = ["Development Status :: 2 - Pre-Alpha"]


[chimerax.package-data]
"src/" = ["docs/**"]

[chimerax.command.qscore]
category = "Validation"
description = "Model-map Q-Score"

[chimerax.tool."Model-map Q-Score"]
category = "Validation"
description = "Local assessment of model-map fit"

[chimerax.extension._kmeans]
sources = [
	"src_cpp/_kmeans_cpp/spherical_k_means.cpp"
]
include-dirs = [
	"extern/pybind11/include"
]