Most generalist electronic lab notebooks will tell you they support chemistry. Look closer, and that support often ends where the real work begins: you can draw a structure or paste a reaction scheme as an image, but the chemistry stays decorative. Searching by structure, calculating stoichiometry, or connecting an experiment to your actual reagent stock still happens somewhere else.

We want RSpace to be different. In March 2025, we announced the transition of RSpace's chemistry tools to an open-source stack, replacing the previous proprietary solution with open-source components. The case for the switch was straightforward: an open foundation would let us move faster, build more flexibly, and shape what comes next together with the community. It was also a commitment to treating chemistry as a first-class workflow in RSpace, not a display feature.

This post is about what we built since then, and where we are taking it.

An open codebase for chemistry

In May 2025, the chemistry engine became part of the open RSpace codebase on GitHub. The components involved — Ketcher, OpenBabel, and Indigo — are widely used across the chemistry and chemistry informatics community and provide interoperability with all major chemistry data formats. Moreover, having the integration in the open means external contributors can inspect it, extend it, or adapt it for their own deployments.

Finding compounds without leaving your notebook

One of the most immediate improvements was the integration with PubChem. Researchers can now search for compounds by name, CAS number, or SMILES directly from within a document and import them with a single click. The compound arrives with its key identifiers — CAS number, PubChemID — already attached, and is saved to the Chemistry Gallery for reuse across other documents.

It is a small but powerful feature that lets researchers stay focused on documenting their research without switching platforms.

Read more here.

From drawing a reaction to planning an experiment

The most significant development over this period has been stoichiometry (reaction) tables and their integration with RSpace's inventory management. RSpace users can now generate stoichiometry tables in their research documentation from a reaction drawing, or from scratch without a drawing at all. Reagents can be added from within RSpace or imported from PubChem. Moreover, reagents can be linked to inventory items, so that stock can be inspected when planning an experiment and deducted as an experiment runs, directly from within the table.

It removes the need to move between a drawing tool, a stoichiometry spreadsheet, an inventory system, and a notebook. The workflow now happens in one place.

Read more here.

What comes next

The workflows above are not a finished feature set. We are continuously developing them based on feedback from the researchers who use them, so if something does not fit the way your lab works, let us know.

And as with all data generated or contained in RSpace, we want chemistry data to be actionable in other tools and services. We are working on making chemistry-related metadata available in generalist repositories that are already supported in RSpace, like Dataverse, and new integrations with domain repositories like Chemotion Repository, so that structures, reactions, and experimental data are more discoverable and actionable.

If you have feedback on any of this, or have other repositories or tools you would like to see supported, get in touch.

Read more: Chemistry in RSpace | Chemistry documentation