Metadata-Version: 2.1
Name: black-pdbfixer
Version: 1.9.0
Summary: Fork of pdbfixer (https://github.com/openmm/pdbfixer) to be able to pip install it.
Author: Peter Eastman
Author-email: "Julian M. Kleber" <julian.m.kleber@gmail.com>
Project-URL: Homepage, https://www.codeberg.org/cap_jmk/pdfixer.git
Project-URL: Bug Tracker, https://www.codeberg.org/cap_jmk/pdbfixer.git/issues
Classifier: Programming Language :: Python :: 3
Classifier: License :: OSI Approved :: GNU General Public License v3 (GPLv3)
Classifier: Operating System :: OS Independent
Requires-Python: >=3.8
Description-Content-Type: text/markdown
License-File: LICENSE
Requires-Dist: numpy <2
Requires-Dist: openmm >=7.1

# Attention it is just a fork to be able to pip install it 

Good



[![PDBFixer Continuous Integration Workflow](https://github.com/openmm/pdbfixer/actions/workflows/CI.yml/badge.svg)](https://github.com/openmm/pdbfixer/actions/workflows/CI.yml)

PDBFixer
========

PDBFixer is an easy to use application for fixing problems in Protein Data Bank files in preparation for simulating them.  It can automatically fix the following problems:

- Add missing heavy atoms.
- Add missing hydrogen atoms.
- Build missing loops.
- Convert non-standard residues to their standard equivalents.
- Select a single position for atoms with multiple alternate positions listed.
- Delete unwanted chains from the model.
- Delete unwanted heterogens.
- Build a water box for explicit solvent simulations.

See our [manual](https://htmlpreview.github.io/?https://github.com/openmm/pdbfixer/blob/master/Manual.html)

## Installation

PDBFixer can be installed with conda or mamba.

```
conda install -c conda-forge pdbfixer
```

Alternatively you can install from source, as described in the manual.
