aspirincode/feedingorcas

A simple library which serves as an interface to connect the QM-software ORCA with MongoDB.

Author:	Niklas Tiede
Documentation:	https://feedingorcas.readthedocs.io

feedingORCAs

goal: an interface for ORCA and a db, rdkit adds also functionality to let you work with chemical data.

The goal of this small project is to populate a relational database with molecular data using RDKit and the quantum chemistry software ORCA. Molecules can be created using different chemical file formats and viewed as 3D plot. Several quantum chemical methods can be used for the calculation of molecule coordinates and other properties.

Requirements

You need Anaconda, a linux environment and the quantum chemistry software ORCA which is accessible for academic purposes for free. But even though if you have no access to ORCA, the project lets you build your own database for molecules by retrieving and calculating molecule data.

Installation

The dependencies are installed using the environment_linux.yml file. After downloading the code, you can go into the projects folder and create & activate the conda environment:

1. conda env create --file environment_linux.yml
2. conda activate molecule-data-handler

Currently the quantum chemistry software ORCA is used to calculate quantum chemical properties of the data sets. The software can be requested for free at https://orcaforum.kofo.mpg.de/app.php/portal if used for academic purposes only.

The jupyter notebook Tutorial.ipynb gives you an introduction to some basic functionality of the project.