A web app that predicts the possible products of a binary reaction by carrying out quantum chemical calculations in the gas-phase.
Reaktor needs inputs from:
- Two user-uploaded .xyz files
- or two user-drawn molecules
- or from in-house queues
Reaktor creates a workspace environment on a compute cluster, and sends DFT calculations to that cluster.
Results are polled by Reaktor, and a database is used to store the reactants, products, and reaction energies.
Reaktor can then be used to visualize the products in a 3D interactive viewer.
Reaktor uses the PyAR code which was written by S. Nandi and A. Ayyappan from the IIT in Kharagpur. https://github.com/anooplabiitkgp/PyAR
git clone https://github.com/wallerlab/reaktor.git
./reacktor-cluster/gradlew clean build
java -jar build/libs/reaktor-cluster-0.1-SNAPSHOT.jar