-
Notifications
You must be signed in to change notification settings - Fork 4
Commit
This commit does not belong to any branch on this repository, and may belong to a fork outside of the repository.
- Loading branch information
1 parent
f4080fc
commit 9f17686
Showing
1 changed file
with
8 additions
and
37 deletions.
There are no files selected for viewing
This file contains bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
Original file line number | Diff line number | Diff line change |
---|---|---|
@@ -1,50 +1,21 @@ | ||
[![unittests](https://github.com/haddocking/prodigy-cryst/actions/workflows/unittests.yml/badge.svg)](https://github.com/haddocking/prodigy-cryst/actions/workflows/unittests.yml) | ||
[![codecov](https://codecov.io/gh/haddocking/prodigy-cryst/branch/master/graph/badge.svg?token=KCGiAqKRnu)](https://codecov.io/gh/haddocking/prodigy-cryst) | ||
|
||
# Interface Classifier | ||
# PRODIGY-cryst | ||
|
||
Collection of scripts to predict whether an interface in a protein-protein | ||
complex is biological or crystallographic from its atomic coordinates. | ||
Collection of scripts to predict whether an interface in a protein-protein complex is biological or crystallographic from its atomic coordinates. | ||
|
||
## Quick & Dirty Installation | ||
## Installation | ||
|
||
```bash | ||
git clone http://github.com/biopython/biopython.git | ||
cd biopython | ||
sudo python setup.py install # Alternatively, install locally but fix $PYTHONPATH | ||
|
||
wget https://github.com/mittinatten/freesasa/releases/download/1.0/freesasa-1.0.tar.gz | ||
tar -xzvf freesasa-1.0.tar.gz | ||
cd freesasa-1.0 | ||
./configure && make && make install | ||
|
||
pip3 install scikit-learn==0.22 | ||
|
||
git clone http://github.com/haddocking/interface-classifier | ||
|
||
# Edit the config.py to setup the paths to the freesasa binary and radii files | ||
|
||
# Have fun! | ||
> git clone http://github.com/haddocking/prodigy-cryst | ||
> python setup.py install | ||
``` | ||
|
||
## Usage | ||
|
||
```bash | ||
python interface_classifier.py <pdb file> [--selection <chain1><chain2>] | ||
prodigy_cryst <pdb file> [--selection <chain1><chain2>] | ||
``` | ||
|
||
Type --help to get a list of all the possible options of the script. | ||
|
||
## Dependencies | ||
|
||
- The scripts rely on [Biopython](www.biopython.org) to validate the PDB structures and calculate interatomic distances. | ||
- [freesasa](https://github.com/mittinatten/freesasa), with the parameter set used in NACCESS ([Chothia,1976](http://www.ncbi.nlm.nih.gov/pubmed/994183)), is also required for calculating the buried surface area. Both 2.x and 1.x version series are supported. | ||
- [scikit-learn](https://github.com/scikit-learn/scikit-learn) for Python 3 is necessary to load and use the classifier. | ||
|
||
To install and use the scripts, just clone the git repository or download the tarball zip | ||
archive. Make sure `freesasa`, Biopython and scikit-learn are accessible to the Python scripts | ||
through the appropriate environment variables ($PYTHONPATH). | ||
|
||
## License | ||
|
||
These utilities are open-source and licensed under the Apache License 2.0. For more information | ||
read the LICENSE file. | ||
Type --help to get a list of all the possible options. |