Metadata-Version: 2.4
Name: molprep
Version: 0.0.3
Summary: A Python package for streamlined preparation of protein structures and drug-like molecules for virtual screening workflows
Author-email: Abhishek Tiwari <abhishek@abhishek-tiwari.com>
License-Expression: MIT
Project-URL: Homepage, https://github.com/abhishektiwari/molprep
Project-URL: Documentation, https://molprep.readthedocs.io
Project-URL: Repository, https://github.com/abhishektiwari/molprep
Project-URL: Issues, https://github.com/abhishektiwari/molprep/issues
Keywords: molecular modeling,drug discovery,virtual screening,protein preparation,cheminformatics
Classifier: Development Status :: 3 - Alpha
Classifier: Intended Audience :: Science/Research
Classifier: Programming Language :: Python :: 3
Classifier: Programming Language :: Python :: 3.8
Classifier: Programming Language :: Python :: 3.9
Classifier: Programming Language :: Python :: 3.10
Classifier: Programming Language :: Python :: 3.11
Classifier: Programming Language :: Python :: 3.12
Classifier: Programming Language :: Python :: 3.13
Classifier: Programming Language :: Python :: 3.14
Classifier: Topic :: Scientific/Engineering :: Chemistry
Classifier: Topic :: Scientific/Engineering :: Bio-Informatics
Requires-Python: >=3.8
Description-Content-Type: text/markdown
License-File: LICENSE
Requires-Dist: numpy>=1.20.0
Requires-Dist: pandas>=1.3.0
Dynamic: license-file

# MolPrep

A Python package designed to streamline the preparation of protein structures and drug-like molecules for virtual screening workflows. MolPrep provides an intuitive drag-and-drop interface for building and executing sequential processing pipelines.


## Installation

Using uv:

```bash
uv add molprep
```

Using pip:

```bash
pip install molprep
```

### Development Installation

```bash
git clone https://github.com/abhishektiwari/molprep.git
cd molprep
uv sync
```

Run the development checks through the locked uv environment:

```bash
make format
make check
```
