Molecular Structure Prediction Using Bayesian Networks

This repo contains code to create a molecular strucutre graph wihtin an SQL database. While the user is drawing it takes the data and creates a baysin network to try and predict what the user is trying to create from past data.

Getting Started

How to Build Rest API

Move into the /rest-api sub-directory

Clone RDKit repo using command:

gradle cloneRDKit`

you are required to generate the RDkit wrappers:

buildRDKit.sh`

Build overall project:

gradle build

How to Build Front-end

Move into the /front-end sub-directory

run npm install
Apply for getting the Ketcher 2.0 code from:

http://lifescience.opensource.epam.com/download/ketcher.html

Place the ketcher lib into directory /front-end/lib/

Run

Run database

You now need to download and run hsqldb.

https://sourceforge.net/projects/hsqldb/files/

Take database.script file from /rest-api folder.
run with command from hsqldb folder:

sudo java -cp hsqldb.jar org.hsqldb.Server -database.0 file:database.script -dbname.0 jacr_structure_prediction

set /rest-api/application.properties

spring.datasource.url=jdbc:hsqldb:hsql://localhost:9001/jacr_structure_prediction

Run Rest API

bash /rest-api/run.sh

How to run web page

open file

front-end/struct-predicion.html

jacr1/molecular-structure-prediction-bayesin-network