Celebrating Big and Open Data at ICIQ: a new milestone for ioChem-BD

The open software platform ioChem-BD that parses, stores and tags computational chemistry data has reached a new milestone with 500 open datasets linked to journal research articles identified by DOIs and more than 300k indexed structures of molecules and materials.

The software fosters the pioneering role of the Institute of Chemical Research of Catalonia (ICIQ-CERCA) in the area of open science and open data in computational chemistry. This project has been extensively supported by the Red Española de Supercomputacion BSC-RES with a generous data service nowadays used by many computational groups worldwide.

Nature, the world’s leading multidisciplinary science journal, has highlighted recently the importance of recognizing data authorship pointing up the value of promoting open data in the evaluation systems of universities, research groups or funding agencies.

ioChem-BD is fully open-source since its version 2.0 (launched in 2019), thus allowing anyone to modify the code and implement new functionalities on the platform. Since its creation, in 2015, it has evolved significantly. In 2021, ICIQ made an agreement with ITOCHU Techno-Solutions Corporation, a Japanese engineering Company, for the grant of a commercial license to ioChem-BD. The agreement allows ITOCHU Techno-Solutions Corporation to distribute our software among its clients in South-East Asia. In 2022, the company Total Energies started running ioChem-BD services internally.

The software is currently recommended by several publishers as a solution to publish computational chemistry data including Wiley, Nature or the American Chemical Society (ACS), stating that it is critical to share data in FAIR way (Findable, Accessible, Interoperable and Reusable), and also by the European Research Council (ERC), who strongly encourages all ERC funded researchers to make their publications freely available through open access. “This is the future. Computational chemistry will have to be open in the short term and we are pioneers in this field”, says Prof. Maseras.

The platform can be applied to any field in which large amounts of data are generated. This has allowed other groups in the ecosystem to build specific facilities, such as the SEPIA project from the Autonomous University of Madrid, a tool to predict environmental impact and to develop new safer pesticides. They employ ioChem-BD to store and give acces to results, including the visualization of 3D structures.

According to Prof. Carles Bo, “Sustained growth is confirmed over the last year and also a growing acceptance of the community”. The contribution to a faster advancement of knowledge in chemistry is clear but, above all, ioChem-BD is a machine to create databases, and is growing exponentially with the potential to reach a greater audience in different fields.

This image was created with the assistance of DALL·E 2

About ioChem-BD:

The platform started in 2015 led by Prof. C. Bo and the software engineer M. Àlvarez with the support of the computational groups at ICIQ (Prof. Núria López and Prof. Feliu Maseras) in collaboration with URV, UAB and ICREA. As an open-access and open-source initiative, ioChem-BD allows researchers to further analyse data published by their peers, or to start new studies based on already existing work.

Researchers can download the software here or apply for a free user account in the servers at the Barcelona Supercomputing Center (BCS-CNS) by filling this form.