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setup.py
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setup.py
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"""Install package."""
from setuptools import setup, find_packages
import os
import codecs
def read(rel_path):
here = os.path.abspath(os.path.dirname(__file__))
with codecs.open(os.path.join(here, rel_path), "r") as fp:
return fp.read()
def get_version(rel_path):
for line in read(rel_path).splitlines():
if line.startswith("__version__"):
delim = '"' if '"' in line else "'"
return line.split(delim)[1]
else:
raise RuntimeError("Unable to find version string.")
setup(
name="toxsmi",
version=get_version("toxsmi/__init__.py"),
description=("PyTorch implementation of toxicity prediction models from SMILES."),
long_description=open("README.md").read(),
long_description_content_type="text/markdown",
url="https://github.com/PaccMann/toxsmi",
author="Jannis Born, Greta Markert, Matteo Manica",
author_email=("jab@zurich.ibm.com, greta.markert@gmail.com, drugilsberg@gmail.com"),
install_requires=[
"paccmann_predictor",
"numpy>=1.14.3",
"torch",
"Pillow",
"six",
"scikit-learn>=0.21.3",
"brc_pytorch>=0.1.3",
"pytoda>=1.1.2",
"rdkit"
],
packages=find_packages("."),
zip_safe=False,
scripts=['scripts/train_tox', 'scripts/eval_tox']
)