Open-Source Tools for Chemistry Workshops

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A series of online workshops featuring a range of open-source tools for chemistry.

About this event

These workshops offer a unique opportunity for attendees to try out a range of open-source software packages for themselves with expert tuition in different aspects of chemistry. Attendees will be able to choose from sessions covering accessing online resources; data processing and visualisation; ligand and structure-based design, or computational chemistry. All software and training materials required for the workshop will be provided for attendees to install and run on their own computers.

There are six two-hour sessions in this series, which will be run on Zoom.

22 July 2021 14.00 – 16.00 GMT

OPIG (Oxford Protein Informatics Group) antibody modelling tools with Charlotte Deane, University of Oxford

The OPIG Antibody Suite V2.0 is a collection of informatics tools and databases, including CoV-AbDab, the coronavirus antibody database: More information about the antibody modelling tools can be found here:

19 August 2021 14.00 – 16.00 GMT

An introduction to cheminformatics, data analysis and machine learning with Pat Walters, Relay Pharm and blogger

A hands-on workshop on building and validating ML models, including:

- Initial exploratory data analysis

- ML model building

- Model evaluation

- Making predictions on a larger data set

23 September 2021 14.00 – 16.00 GMT

Web apps for fragment-based drug discovery, fragalysis and more with Rachael Skyner, Diamond Light Source

More information about fragalysis at Diamond can be found here: and

21 October 2021 14.00 – 16.00 GMT

KNIME Workshop with Daria Goldmann, KNIME

KNIME Analytics Platform is the open-source software for creating data science. Intuitive, open, and continuously integrating new developments, KNIME makes understanding data and designing data science workflows and reusable components accessible to everyone. The software can be downloaded through this link:

16 November 2021 15.00 – 17.00 GMT

Protein Data Bank Workshop

The Protein Data Bank ( archives information about the 3D shapes of proteins, nucleic acids, and complex assemblies that help students and researchers understand all aspects of biomedicine and agriculture, from protein synthesis to health and disease. This workshop coincides with the PDB’s 50th anniversary.

18 November 2021 15.00 – 17.00 GMT

Mol* Workshop

Mol* is a modern web-based open-source toolkit for visualisation and analysis of large-scale molecular data. More information can be found here:

Please register for each workshop session you would like to attend.

You will receive a separate email containing the Zoom link to join the session(s) for which you have registered.

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Organizer RSC Chemical Information and Computer Applications Group

Organizer of Open-Source Tools for Chemistry Workshops

The Chemical Information and Computer Applications Group (CICAG) is one of the Royal Society of Chemistry’s member-led Interest Groups.

The storage, retrieval, analysis and preservation of chemical information and data are of critical importance for research, development and education in the chemical sciences. All chemists, and everybody else who works with chemical substances, need tools and techniques for handling chemical information. 

CICAG works to:

  • support users of chemical information, data and computer applications and advance excellence in the chemical sciences;
  • inform RSC members and others of the latest developments in these rapidly evolving areas;
  • promote the wider recognition of excellence in chemical information and computer applications at this level.


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