Quantum chemical reaction prediction app
Java
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README.md

reaktor.wallerlab.org

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A web app that predicts the possible products of a binary reaction by carrying out quantum chemical calculations in the gas-phase.

reaktor2

Reaktor needs inputs from:

  1. Two user-uploaded .xyz files
  2. or two user-drawn molecules
  3. 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

#Build

git clone https://github.com/wallerlab/reaktor.git

cd reaktor

Cluster

./reacktor-cluster/gradlew clean build

java -jar build/libs/reaktor-cluster-0.1-SNAPSHOT.jar

Web

./reacktor-web/grailsw run-app

Documentation

javadoc

Contact us

[contact]https://github.com/wallerlab/reaktor/issues