clvnmng/bindingsitesfromfragments

De novo design of small molecule binding sites into proteins

BindingSitesFromFragments

This is a Python3 package developed by James Lucas in the Kortemme lab at UCSF for generating composite small molecule binding sites.

Requirements

Other than the requirements listed in requirements.txt, this package also requires:

• RDKit
• PyRosetta

Optional:

• Openeye Omega (or some other way for generating small molecule conformers)

Installation

First clone the repository:

git clone [email protected]:jaaamessszzz/BindingSitesFromFragments.git

Then installation (should be) as simple as:

pip3 install --editable ./Binding-Sites-From-Fragments

Usage

bsff --help

This command lists all available functions.