-
Notifications
You must be signed in to change notification settings - Fork 17
/
pyproject.toml
74 lines (66 loc) · 2.72 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
[build-system]
requires = ["setuptools>=61.0", "setuptools_scm[toml]>=6.2"]
build-backend = "setuptools.build_meta"
[project]
name = "drugex"
dynamic = ["version"]
description = "Software library for de novo design of small molecules with deep learning generative models in a multi-objective reinforcement learning framework."
readme = { file = "README.md", content-type = "text/markdown" }
requires-python = ">=3.10"
license = { file = "LICENSE" }
keywords = ["Drug discovery", "De novo design", "Generative model", "Molecules", "Multi-objective optimization", "Reinforcement learning"]
authors = [{name = "Martin Sicho", email = "[email protected]"},
{name = "Sohvi Luukkonen", email = "[email protected]"},
{name = "Helle van den Maagdenberg", email = "[email protected]"},
{name = "Linde Schoenmaker", email = "[email protected]"},
{name = "Olivier Béquignon", email = "[email protected]"},
{name = "Xuhan Liu", email = "[email protected]"},
{name = "Gerard van Westen", email = "[email protected]"}]
maintainers = [{name = "Martin Sicho", email = "[email protected]"},
{name = "Sohvi Luukkonen", email = "[email protected]"},
{name = "Helle van den Maagdenberg", email = "[email protected]"},
{name = "Linde Schoenmaker", email = "[email protected]"},]
classifiers = [
"Development Status :: 5 - Production/Stable",
"Programming Language :: Python :: 3.10",
"Programming Language :: Python :: 3 :: Only",
"Topic :: Scientific/Engineering :: Artificial Intelligence",
"Topic :: Scientific/Engineering :: Bio-Informatics",
"Topic :: Scientific/Engineering :: Chemistry",
]
dependencies = [
"numpy >= 1.19",
"scikit-learn >= 1.0.2",
"pandas >= 1.2.2",
"torch >= 1.7.0",
"matplotlib >= 2.0",
"tqdm",
"rdkit",
"joblib",
"gitpython",
"networkx",
"requests",
]
[project.optional-dependencies]
qsprpred = [
"qsprpred @ git+https://github.com/CDDLeiden/QSPRPred.git@main#egg=qsprpred",
]
dev = [
"jupyterlab",
"mols2grid",
"papyrus_structure_pipeline",
"papyrus-scaffold-visualizer @ git+https://github.com/martin-sicho/papyrus-scaffold-visualizer.git@main",
"drugex[qsprpred]",
]
[project.urls]
homepage = "https://github.com/CDDLeiden/DrugEx"
repository = "https://github.com/CDDLeiden/DrugEx"
documentation = "https://cddleiden.github.io/DrugEx/docs/"
[tool.setuptools]
include-package-data = true
zip-safe = false
script-files = ["scripts/drugex"]
[tool.setuptools.packages.find]
where = ["."]
[tool.setuptools_scm]
write_to = "drugex/_version.py"