| Name | black-pdbfixer JSON |
| Version |
1.9.0
JSON |
| download |
| home_page | None |
| Summary | Fork of pdbfixer (https://github.com/openmm/pdbfixer) to be able to pip install it. |
| upload_time | 2024-11-02 20:21:23 |
| maintainer | None |
| docs_url | None |
| author | Peter Eastman |
| requires_python | >=3.8 |
| license | None |
| keywords |
|
| VCS |
|
| bugtrack_url |
|
| requirements |
No requirements were recorded.
|
| Travis-CI |
No Travis.
|
| coveralls test coverage |
No coveralls.
|
# Attention it is just a fork to be able to pip install it
Good
[](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.
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