ChemCharts Auto-Detects SMILES in String Columns — Workaround for Incorrect Renderer Assignment

Keywords:
ChemCharts, Column Renderer, SMILES, Content Type, ISA, Inventa Summary Analysis, Data Canvas, Column Properties, Chemical Renderer, Auto-Detection, Signals One, Lead Discovery Premium, chemical/x-daylight-smiles, Summary Table, Column Content Type

Purpose

This article explains why ChemCharts automatically assigns a chemical renderer to certain string-valued columns when using the Inventa Summary Analysis (ISA) feature, and provides a workaround to prevent the renderer from being reset each time a query is re-run.

Overview

When using ISA to query and display data in a summary table, ChemCharts may automatically assign the content type chemical/x-daylight-smiles to certain columns whose string values resemble SMILES chemical structures. This causes the column renderer to be set to a chemical renderer rather than plain text. If the renderer is manually corrected by the user, the change is overridden the next time the query is re-run or the summary table is rebuilt. Exporting and re-applying visual settings does not preserve the corrected renderer.

The root cause is ChemCharts' built-in auto-detection logic, which inspects column values and automatically applies a chemical content type when string data is identified as SMILES notation. There is currently no option to disable this auto-detection feature.

Workaround: Manually Remove the Content Type

The recommended workaround is to manually remove the auto-assigned content type from the affected columns. Once the content type is cleared, re-running the query will not reset the column renderer back to the chemical renderer.

Steps to remove the content type from an affected column:

1. Open Data Canvas.
2. Select the affected Table.
3. Click Column Properties.
4. Select Edit Properties.
5. Select the affected Column.
6. Locate the Content Type field and clear/remove the value.
7. Save the changes.

After completing these steps, the column will render as plain text and will retain this setting upon subsequent query executions.

Why This Happens

ChemCharts evaluates the content of column values — not just column names — when determining whether to apply a chemical renderer. String values that structurally resemble SMILES notation (e.g., sequences containing characters such as parentheses, brackets, digits, and common element symbols) may trigger the auto-detection logic and cause the content type to be set to chemical/x-daylight-smiles, even if the column is not intended to represent chemical structures.

Features Not Available as a Fix

The following approaches do not preserve the corrected renderer and should not be relied upon as a solution:

• Manually changing the renderer without removing the content type — the renderer will be reset on the next query execution.
• Exporting and re-importing visual settings — the content type assignment is not captured in exported visual configurations.

Validation Checklist

1. Identify the columns in the ISA summary table that are displaying a chemical renderer incorrectly.
2. Navigate to Data Canvas → Table → Column Properties → Edit Properties.
3. Select each affected column and confirm the Content Type field is set to chemical/x-daylight-smiles.
4. Clear the Content Type field and save.
5. Re-run the ISA query.
6. Confirm the affected columns now display as plain text.
7. Re-run the query a second time to confirm the renderer is not reset.

Key Findings

• ChemCharts automatically assigns the content type chemical/x-daylight-smiles to columns whose string values resemble SMILES notation.
• This auto-assignment overrides any manually set renderer each time the ISA query is re-run or the summary table is rebuilt.
• There is currently no built-in option to disable ChemCharts' auto-detection feature.
• Removing the content type from the affected column via Column Properties prevents the renderer from being overridden on subsequent query executions.
• Exporting visual settings does not preserve renderer corrections when the content type has not been removed.

Outstanding Actions

• A product enhancement request has been raised with the development team to address this behavior. Potential improvements under consideration include:
  • Improving ChemCharts' column recognition logic to reduce false-positive SMILES detection.
  • Allowing ChemCharts to persist manually configured renderers as part of the visual configuration.
  • Providing an IronPython scripting API to programmatically set column renderers.

Additional Notes

• This behavior is triggered by column content, not column names. Columns whose values structurally resemble SMILES strings are most susceptible.
• This issue applies to summary tables generated by ISA in Signals One and Lead Discovery Premium environments.
• The workaround has been verified: clearing the content type successfully prevents the renderer from being overridden on subsequent query runs.

Conclusion

When ChemCharts incorrectly assigns a chemical renderer to non-chemical columns in an ISA summary table, the issue is caused by the auto-detection of SMILES-like string values in those columns. Manually changing the renderer alone is insufficient, as the auto-detection logic re-applies the content type on each query execution. The effective workaround is to remove the chemical/x-daylight-smiles content type from the affected columns via Data Canvas → Column Properties → Edit Properties → Content Type. Once cleared, the column renderer is preserved across subsequent query runs. A product enhancement request has been submitted to address this limitation in a future release.