Open Chemistry

Advancing Open Source & Open Science for Chemistry

Technologies
python, javascript, opengl, c++, c++14
Topics
data science, graphics, scientific visualization, cheminformatics, quantum chemistry
Advancing Open Source & Open Science for Chemistry
The Open Chemistry project is a collection of open source, cross platform libraries and applications for the exploration, analysis and generation of chemical data. The organization is an umbrella of projects developed by long-time collaborators and innovators in open chemistry such as the Avogadro, Open Babel, RDKit and cclib projects. These projects have been downloaded over 1,000,000 times and cited in over 2,000 academic papers. Our goal is to improve the state of the art, and facilitate the open exchange of chemical data and ideas while utilizing the best technologies from quantum chemistry codes, molecular dynamics, informatics, analytics, and visualization.
2022 Program

Successful Projects

Contributor
Aritz Erkiaga
Mentor
Geoffrey Hutchison
Organization
Open Chemistry
Enhancing Avogadro for Biomolecular Modeling
Last year there was some work regarding Avogadro's usability as a tool for bioinformatics. My proposal is working along the same line, giving...
Contributor
Princy chahal
Mentor
Abhishek
Organization
Open Chemistry
Deepchem - Pytorch Lightning
Pytorch Lightning provides framework and functionalities for building and training PyTorch models. If integrated with deepchem, PyTorch-lightning...
Contributor
Alapan Chaudhuri (Arjo)
Mentor
legend
Organization
Open Chemistry
Positive Semi-definite Procrustes (PSDP) Problem
Procrustes (a part of Theochem by QC-Devs) is a library for finding the optimal transformation that makes two matrices as close as possible to each...
Contributor
Aryan Amit Barsainyan
Mentor
Bharath Ramsundar
Organization
Open Chemistry
D-MPNN Model Implementation for DeepChem
The DeepChem project aims to create high-quality, open-source tools to democratize the use of deep learning in drug discovery, materials science,...
Contributor
José A. Sigüenza
Mentor
Bharath Ramsundar
Organization
Open Chemistry
The Porting of Normalizing Flow model from TensorFlow to PyTorch
TensorFlow, Keras, and PyTorch are the most prominent libraries used for building DL and ML models. The use of PyTorch, as the primary backend for...
Contributor
Divyam Agarwal
Mentor
Raphaël Robidas
Organization
Open Chemistry
Implement multi-step calculation protocols
CalcUS aims to democratize access to computational chemistry by providing a user-friendly web interface to simplify running and analyzing quantum...
Contributor
Paulina
Mentor
Tony Davis, Stanley Bishop
Organization
Open Chemistry
Democratizing deep learning models for genomic data
The project I am proposing would expand DeepChem’s tools for working with genomic datasets for drug discovery thus strengthening DeepChem’s new...
Contributor
SSP
Mentor
Tony Davis
Organization
Open Chemistry
Implementing Ferminet, an Ab initio solution to many-electron systems using DNNs
Implementation of Ferminet with PyTorch. Ferminet is a neural-network-based Variational Monte-Carlo technique that aims to minimize the local energy...
Contributor
Sreya G
Mentor
Greg Landrum, Joey Storer
Organization
Open Chemistry
Porting xyz2mol to the RdKit core
This project aims to construct a C++ implementation of the Python package xyz2mol from Prof. Jan H. Jensen’s research group...