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Revision eae39f063cec1c4f9d7f0e0943ce61d3c600f6a1 authored by Jan-Michael Rye on 22 September 2023, 07:00:12 UTC, committed by Jan-Michael Rye on 22 September 2023, 19:51:43 UTC
Miscellaneous fixes
* Fix FeatureDatabase.get_dataframe().
* Fix FeatureManager.is_numeric().
* Fix comments and formatting.
* Fix feature-set configuration file output.
* Remove unused imports.
* Shorten unique feature set string for shorter filenames.
* Warn when import_modules is called without paths.
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pyproject.toml 
# https://packaging.python.org/en/latest/specifications/declaring-project-metadata/
# https://packaging.python.org/en/latest/tutorials/packaging-projects/

[build-system]
requires = ['hatchling', 'hatch-vcs', 'wheel']
build-backend = 'hatchling.build'

[project]
name = 'chemfeat'
description = 'Calculate feature vectors for molecules using cheminformatics libraries.'
license = {file = 'LICENSE.txt'}
dependencies = [
  'PaDEL-pywrapper',
  'docstring_parser',
  'pandas',
  'pyyaml',
  'rdkit',
  'simple-file-lock'
]
authors = [
  {name = 'Jan-Michael Rye', email = 'jan-michael.rye@inria.fr' }
]
requires-python = '>=3.7'
# https://pypi.org/classifiers/
classifiers = [
  'Operating System :: OS Independent',
  'Programming Language :: Python :: 3'
]
readme = 'README.md'
dynamic = ['version']

[project.urls]
Source = 'https://gitlab.inria.fr/jrye/chemfeat'
Documentation = 'https://jrye.gitlabpages.inria.fr/chemfeat/'

[project.scripts]
chemfeat = 'chemfeat.main:main'

# Set the version from Git.
[tool.hatch.version]
source = 'vcs'

[tool.hatch.version.raw-options]
version_scheme = 'no-guess-dev'
local_scheme = 'no-local-version'

[tool.hatch.build.hooks.vcs]
version-file = 'src/chemfeat/version.py'
template = """\
#!/usr/bin/env python3
'''
Version file automatically generated by setuptools-scm via hatch-vcs.
https://pypi.org/project/setuptools-scm/
https://github.com/ofek/hatch-vcs
Do not track this file and do not edit it manually.
'''
VERSION = {version!r}
VERSION_TUPLE = {version_tuple!r}
"""

[tool.pylint.'MESSAGES CONTROL']
max-line-length = 100