Installation

git clone https://github.com/moozeq/dd-scaffolds.git

cd dd-scaffolds
pip3 install -r requirements.txt

Usage

./scaffolds.py <enzyme target> <inhibitors comparing method>

Example

Make AMCase scaffolds with RINGS_WITH_LINKERS_1

./scaffolds.py amcase RINGS_WITH_LINKERS_1

Scaffolds should be displayed on standard output, in folder there should be file amcase with all inhibitors in format "SMILE ID"