jrihon / puckers

Command line tool to generate restraints for conformational sampling for peptide, five-membered ring and six-membered ring systems.

Pucke.rs

A program to generate dihedral values in order to perform conformational sampling on :

• peptide-like molecules (or any set of two torsion angles),
• five-membered furanose rings,
• six-membered pyranose rings.

Usage

Pucke.rs help menu :
            --peptide  NUM : to generate torsion angles for peptide-like systems
            --fivering NUM : to generate torsion angles for five-membered ring systems
            --sixring  NUM : to generate torsion angles for six-membered ring systems
            -h or --help   : to print this menu. "

Torsion angles

The flags --peptide, --fivering and --sixring are to be used with an NUM (integer value).

• --peptide NUM indicates the amount of evenly spaced values, with NUM^2 being the amount of conformations to be sampled for
• --fivering NUM indicates the amount of evenly spaced values, with NUM^2 being the amount of conformations to be sampled for
• --sixring NUM indicates the (near) amount of conformations to be sampled for

Example

$ puckers --peptide 37
$ puckers --fivering 21 
$ puckers --sixring 630

Installation

Install Rust Download Rust

$ curl --proto '=https' --tlsv1.2 -sSf https://sh.rustup.rs | sh

Update Rustlang

$ rustup update

Install pucke.rs

# Download the repository anywhere on your system
$ git clone https://github.com/jrihon/puckers.git

# Go to the directory where the repository is installed on your system
$ cd puckers

# Install using the Rust's package manager
$ cargo install --path . --release

Author

Written and designed by Jérôme Rihon