Metadata-Version: 2.1
Name: posebusters
Version: 0.2.2
Summary: PoseBusters: Plausibility checks for generated molecule poses.
Keywords: posebusters,docking,tests,metric
Author-email: Martin Buttenschoen <martin.buttenschoen@stats.ox.ac.uk>
Requires-Python: ~=3.7
Description-Content-Type: text/markdown
Classifier: Development Status :: 3 - Alpha
Classifier: Topic :: Scientific/Engineering :: Bio-Informatics
Classifier: Intended Audience :: Science/Research
Classifier: License :: OSI Approved :: BSD License
Classifier: Programming Language :: Python :: 3 :: Only
Classifier: Programming Language :: Python :: 3.7
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: Operating System :: OS Independent
Requires-Dist: click
Requires-Dist: rdkit >= 2020.09
Requires-Dist: pandas
Requires-Dist: numpy
Requires-Dist: pyyaml
Requires-Dist: isort ; extra == "dev"
Requires-Dist: black ; extra == "dev"
Requires-Dist: ipython ; extra == "docs"
Requires-Dist: nbsphinx ; extra == "docs"
Requires-Dist: sphinx_rtd_theme ; extra == "docs"
Requires-Dist: sphinx ; extra == "docs"
Requires-Dist: pre-commit ; extra == "test"
Requires-Dist: pytest ; extra == "test"
Requires-Dist: pytest-cov ; extra == "test"
Project-URL: Documentation, https://posebusters.readthedocs.io/en/latest/
Project-URL: Source, https://github.com/maabuu/posebusters/
Project-URL: Tracker, https://github.com/maabuu/posebusters/issues/
Provides-Extra: dev
Provides-Extra: docs
Provides-Extra: test

![posebusters_banner](https://github.com/maabuu/posebusters/blob/b5f4c2caed1499c2b73f5297a08e60ec7d263c61/docs/source/_static/logo_banner.png?raw=true "PoseBusters")

PoseBusters: Plausibility checks for generated molecule poses.


## Installation

```bash
# install with pip from PyPI
pip install posebusters
```
<!-- # install with conda from conda-forge
conda install posebusters -c conda-forge -->

## Usage

<!-- ### Command line usage -->

```bash

# Check generated molecule pose.
bust molecule_pred.sdf
bust molecule_a.sdf molecule_b.sdf
bust molecule_*.sdf

# Check new ligand generated for a given protein.
bust ligand_pred.sdf -p mol_cond.pdb

# Check re-docked ligand (a pose that should recover the ligand in a given protein-ligand crystal complex).
bust ligand_pred.sdf -l mol_true.sdf -p protein.pdb

# Check any of the three by providing a csv with files to check together
bust -t file_table.csv
```

<!-- ### Python API

```python
from dockbusters import DockBuster

# check re-docked ligand
DockBuster().bust(ligand_pred_file, ligand_crystal_file, protein_crystal_file)

# check docked ligand
DockBuster().bust(ligand_pred_file, protein_crystal_file)

# check molecule
DockBuster().bust(ligand_pred_file, protein_crystal_file)
``` -->

## Documentation

Documentation is available at [https://posebusters.readthedocs.io](https://posebusters.readthedocs.io).

## Thanks

This program uses software written by other people. Notably:

- RDKit - [https://github.com/rdkit/rdkit](https://github.com/rdkit/rdkit)
- Pandas - [https://github.com/pandas-dev/pandas](https://github.com/pandas-dev/pandas)

