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update install instructions
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eloyfelix committed Feb 28, 2023
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6 changes: 1 addition & 5 deletions README.md
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## Installation

It requires [pybind11](https://github.com/pybind/pybind11) to compile the C++ extension

```bash
pip install pybind11
git clone https://github.com/chembl/potsim2.git
pip install potsim2/
pip install potsim2
```

## Usage: Open two grids and calculate [PIPSA](https://pipsa.h-its.org/pipsa/) like scores
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4 changes: 3 additions & 1 deletion setup.py
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from setuptools import setup


__version__ = "0.3.1"
__version__ = "0.3.2"


ext_modules = [
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classifiers=[
"Development Status :: 3 - Alpha",
"License :: OSI Approved :: MIT License",
"Programming Language :: Python :: 3.8",
"Programming Language :: Python :: 3.9",
"Programming Language :: Python :: 3.10",
"Programming Language :: Python :: 3.11",
"Topic :: Scientific/Engineering :: Chemistry",
],
)

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