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.
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. "
The flags --peptide
, --fivering
and --sixring
are to be used with an NUM
(integer value).
--peptide
NUM
indicates the amount of evenly spaced values, withNUM^2
being the amount of conformations to be sampled for--fivering
NUM
indicates the amount of evenly spaced values, withNUM^2
being the amount of conformations to be sampled for--sixring
NUM
indicates the (near) amount of conformations to be sampled for
$ puckers --peptide 37
$ puckers --fivering 21
$ puckers --sixring 630
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
Written and designed by Jérôme Rihon