Code Monkey home page Code Monkey logo

prauto's Introduction

PRauto

PRauto is a tool that provides two main functionalities: [ Data Retrieval ] and [ Data Preprocessing ] in Bioinformatic and Chemoinformatics.


Install

To install the PRauto, users can input the following command in the command-line interface:

   pip install PRauto

If you have problems with PyMOL dependency, try:

   conda install -c conda-forge pymol-open-source

Data Retrieval

To use the Bulk Data Retrieval feature, users can input the following command in the command-line interface(order form.csv must be filled first, --sdf option : include sdf file retrieval) :

   python -m prauto --sdf   or   python -m prauto

To use the Data Retrieval feature, users can input the following command in the command-line interface:

   python -m prauto.retriever

PRauto_retrieve map

This tool allows users to retrieve the FASTA file of a target protein sequence via a search query in the UniProt API.
Additionally, using the UniProt accession number, PRauto retrieves the PDB files of target protein from the RCSB PDB API and
sdf files of ligands that interact with the target protein from the ChEMBL API.

The output of this feature includes :

  1. the target protein sequences in a FASTA file format
  2. PDB files of the target protein structures
  3. sdf files of the ligands that interact with the target protein

Data Preprocessing

To use the Data Preprocessing feature, users can input the following command in the command-line interface:

   python -m prauto.prepauto

PRauto_prep drawio

This tool processes PDB files that are located in a single directory.
It extracts only the chain(s) that correspond to the target protein and aligns them according to the reference PDB file.
It also removes any unnecessary molecules that are not involved in the binding of the primary ligand.
In a PSE PyMOL session, these unnecessary molecules are hidden rather than being removed.

The output of this feature includes :

  1. preprocessed PDB files
  2. PSE PyMOL session file.

prauto's People

Contributors

kimjisaner avatar

Watchers

Kostas Georgiou avatar  avatar

Recommend Projects

  • React photo React

    A declarative, efficient, and flexible JavaScript library for building user interfaces.

  • Vue.js photo Vue.js

    ๐Ÿ–– Vue.js is a progressive, incrementally-adoptable JavaScript framework for building UI on the web.

  • Typescript photo Typescript

    TypeScript is a superset of JavaScript that compiles to clean JavaScript output.

  • TensorFlow photo TensorFlow

    An Open Source Machine Learning Framework for Everyone

  • Django photo Django

    The Web framework for perfectionists with deadlines.

  • D3 photo D3

    Bring data to life with SVG, Canvas and HTML. ๐Ÿ“Š๐Ÿ“ˆ๐ŸŽ‰

Recommend Topics

  • javascript

    JavaScript (JS) is a lightweight interpreted programming language with first-class functions.

  • web

    Some thing interesting about web. New door for the world.

  • server

    A server is a program made to process requests and deliver data to clients.

  • Machine learning

    Machine learning is a way of modeling and interpreting data that allows a piece of software to respond intelligently.

  • Game

    Some thing interesting about game, make everyone happy.

Recommend Org

  • Facebook photo Facebook

    We are working to build community through open source technology. NB: members must have two-factor auth.

  • Microsoft photo Microsoft

    Open source projects and samples from Microsoft.

  • Google photo Google

    Google โค๏ธ Open Source for everyone.

  • D3 photo D3

    Data-Driven Documents codes.