The FAIR principles, published by Wilkinson et al. (2016), asked that research data be findable, accessible, interoperable and reusable, with emphasis on machines as well as people doing the finding and reusing. They were adopted with unusual speed. Funders wrote them into data management plans, publishers into policies, and the pharmaceutical industry into internal programmes described in surveys such as that of Wise et al. (2019). Guidance on what the principles require in practice followed (Mons et al., 2017; Jacobsen et al., 2020).

Chemistry ought to have found this easy. It has a compact line notation for structures (Weininger, 1988), a standard identifier designed precisely so that two laboratories can agree on what a compound is (Heller et al., 2015), open toolkits for reading and writing chemical formats (O Boyle et al., 2011), and large public archives of structures and bioactivity (Kim et al., 2023; Mendez et al., 2019). A discipline with that infrastructure should be an exemplar.

It is not. Most data generated in an ordinary synthesis and screening project never leave the group in machine-readable form, and much of what is published remains locked in page images, in supplementary documents designed for reading and in spreadsheets whose columns mean whatever their author intended. This article sets out why, and argues that the obstacles are structural rather than technical.

Stated concretely for a cheminformatics project, the principles ask for a few specific things. Each compound should carry an identifier that resolves and that another group can match to its own records. Each measurement should travel with the conditions that produced it. The files should use formats that software can parse without guesswork, and the terms in them should come from a shared vocabulary. The whole should carry a licence that says what may be done with it, and enough provenance that a reader can judge its quality. Table 1 lists these requirements against the point at which each commonly fails.

Four arguments explain the distance between policy and practice better than any appeal to the conservatism of chemists. They are summarised in Figure 1 and taken in turn.

Three objections deserve a hearing. The first is that the infrastructure is already adequate and the problem is simply adoption. There is something in this: a group that deposits standard identifiers, a tabular data file and a licence has met most of what the principles ask, using tools that cost nothing. But adoption is itself the thing to be explained, and attributing it to inertia stops the analysis exactly where it should begin. The more interesting version of the objection is that the remaining effort, small as it looks from outside, lands on the busiest week of a project.

The second is that mandates will close the gap. Journal and funder requirements have certainly moved practice, and the data availability statement is now routine. What they have produced, though, is often compliance in form: a statement that data are available on reasonable request, or a spreadsheet deposited without a vocabulary or a licence. Mandates raise the floor and do not by themselves produce reusable data.

The third is that large public databases have already solved the problem, since a curator will eventually extract published values into a structured archive. This underestimates what is lost in transit. Extraction recovers the headline numbers and not the conditions, the failed compounds or the assay history, and it places the burden on a small number of curation teams. A discipline that relies on others to make its literature machine-readable has accepted a lossy pipeline as permanent.

Three changes would do more than further advocacy. Journals in this field could require a structured data deposit, not a statement, with compound identifiers, measured values, units and conditions in tabular form, and could treat the absence of a licence as an incomplete submission. The cost to authors is modest once it is expected, and the effect on the usable literature would be substantial.

Funders could pay for curation explicitly rather than assuming it as an unfunded obligation, including support for the registries and standards infrastructure that makes deposits discoverable (Sansone et al., 2019). And research groups could adopt a modest internal convention: a standard identifier recorded for every compound at the moment it is made or bought, a fixed vocabulary for assays and endpoints, and curation steps recorded as an ordered list rather than as the word curated. A group that does this finds deposition nearly free at publication, because the work was done as the project ran.

A fourth change is cultural and costs nothing. Supervisors can ask, at the point where a project is designed rather than at the point where it is written up, what will be deposited and in what form. That question is answerable early and almost unanswerable late, because by then the records exist in whatever shape the work happened to leave them. It also makes visible the part of the dataset that is usually lost, namely the compounds that were made and found inactive, which carry information that models need and that no curator can recover from a paper in which they never appeared.

None of this requires new technology. The notations, identifiers, repositories and toolkits exist and are open. What is missing is the alignment between who bears the cost and who receives the benefit.

FAIR data practice has not reached routine cheminformatics because the principles assume a kind of research object that this field does not often produce, because the interoperability that matters here is semantic and demands expert judgement, because the most valuable measurements are held for commercial reasons, and because the labour of deposition is unrewarded. Recognising these as structural features rather than as failures of will points to remedies that are within reach: structured deposits required at submission, curation funded as part of research, and conventions adopted inside groups while the work is in progress. Chemistry has the standards it needs. What it lacks is the arrangement of incentives that would make using them the path of least resistance.

To be declared by the author(s) before publication.

To be declared by the author(s) before publication.