-
Notifications
You must be signed in to change notification settings - Fork 4
/
pyproject.toml
84 lines (78 loc) · 4.16 KB
/
pyproject.toml
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
[build-system]
requires = [ "setuptools>=61.2",]
build-backend = "setuptools.build_meta"
[project]
name = "mdciao"
version = "0.0.9"
authors = [{name = "Guillermo Perez-Hernandez", email = "[email protected]"}]
description = "mdciao: Accessible Analysis and Visualization of Molecular Dynamics Simulation Data"
classifiers = [ "Development Status :: 4 - Beta",
"Programming Language :: Python :: 3",
"Operating System :: OS Independent",
"Intended Audience :: Science/Research",
"License :: OSI Approved :: GNU Lesser General Public License v3 or later (LGPLv3+)",
"Topic :: Scientific/Engineering :: Chemistry",
"Topic :: Scientific/Engineering :: Bio-Informatics",
"Topic :: Scientific/Engineering :: Visualization",]
requires-python = ">=3.6"
dependencies = [ "cython",
"numpy>=1.18.1",
"bezier",
"mdtraj>=1.9.8",
"astunparse; python_version!='3.8'",
"astunparse<1.6.3; python_version=='3.8'",
"pandas",
"matplotlib<=3.5.3; python_version<'3.8'",
"scipy<=1.9.0; python_version<='3.8'",
"scipy",
"joblib",
"openpyxl",
"biopython>=1.77",
"ipython<=8.12; python_version<='3.8'",
"ipython==7.*; python_version=='3.7'",
"ipython",
"XlsxWriter",
"requests",
"tqdm",
"ipywidgets",
"natsort",
"mpl_chord_diagram>=0.3.2",
"docstring_parser",
]
[project.readme]
file = "README.rst"
content-type = "text/x-rst"
[project.urls]
Homepage = "https://github.com/gph82/mdciao"
docs = "http://proteinformatics.org/mdciao"
#[project.scripts]
#mdc_neighborhoods = "mdciao.scripts:mdc_neighborhoods.py"
#mdc_sites = "mdciao.scripts:mdc_sites.py"
#mdc_interface = "mdciao.scripts:mdc_interface.py"
#mdc_fragments = "mdciao.scripts:mdc_fragments.py"
#mdc_GPCR_overview = "mdciao.scripts:mdc_GPCR_overview.py"
#mdc_CGN_overview = "mdciao.scripts:mdc_CGN_overview.py"
#mdc_KLIFS_overview = "mdciao.scripts:mdc_KLIFS_overview.py"
#mdc_compare = "mdciao.scripts:mdc_compare.py"
#mdc_examples = "mdciao.scripts:mdc_examples.py"
#mdc_pdb = "mdciao.scripts:mdc_pdb.py"
#mdc_residues = "mdciao.scripts:mdc_residues.py"
#mdc_notebooks = "mdciao.scripts:mdc_notebooks.py"
[tool.setuptools]
script-files = [ "scripts/mdc_neighborhoods.py",
"scripts/mdc_sites.py",
"scripts/mdc_interface.py",
"scripts/mdc_fragments.py",
"scripts/mdc_GPCR_overview.py",
"scripts/mdc_CGN_overview.py",
"scripts/mdc_KLIFS_overview.py",
"scripts/mdc_compare.py",
"scripts/mdc_examples.py",
"scripts/mdc_pdb.py",
"scripts/mdc_residues.py",
"scripts/mdc_notebooks.py"
]
# This is discouraged by
# https://setuptools.pypa.io/en/latest/userguide/pyproject_config.html#setuptools-specific-configuration
# but I don't want to change package structure ATM
data-files = {'data_for_mdciao/examples' = ['tests/data/examples/gs-b2ar.noH.stride.5.xtc', 'tests/data/examples/gs-b2ar.noH.pdb'], 'data_for_mdciao/nomenclature' = ['tests/data/nomenclature/adrb2_human.xlsx', 'tests/data/nomenclature/gnas2_human.xlsx', 'tests/data/nomenclature/nomenclature.bib', 'tests/data/nomenclature/KLIFS_P31751.xlsx'], 'data_for_mdciao/json' = ['tests/data/json/tip.json'] , 'data_for_mdciao/RCSB_pdb' = ['tests/data/RCSB_pdb/3SN6.pdb.gz', 'tests/data/RCSB_pdb/3E8D.pdb.gz'], 'data_for_mdciao/notebooks' = ['mdciao/examples/01.Tutorial.ipynb', 'mdciao/examples/02.Missing_Contacts.ipynb', 'mdciao/examples/08.Manuscript.ipynb', 'mdciao/examples/05.Flareplot_Schemes.ipynb', 'mdciao/examples/07.EGFR_Kinase_Inhibitors.ipynb', 'mdciao/examples/03.Comparing_CGs_Bars.ipynb', 'mdciao/examples/04.Comparing_CGs_Flares.ipynb', 'mdciao/examples/09.Consensus_Labels.ipynb', 'mdciao/examples/06.MSA_via_Consensus_Labels.ipynb']}