Pathway prediction in enviPath can now be performed in batch mode. This feature accepts a .tsv file containing SMILES representations and compound names as input. It processes the file and returns a .tsv output containing the predicted transformation products (TPs) along with relevant metadata. Batch mode is designed to support experimentalists in generation of suspect screening lists, ideal for non-target analysis.

The batch prediction tool requires the following three inputs:

• Input file: A .tsv file containing SMILES strings and compound names, without a header. A template input file can be downloaded here.
• Relative Reasoning model: The relative reasoning model that will be used for the predictions. A default model is pre-selected, but users can also choose a different model if preferred.
• Number of transformation products (TPs): The maximum number of TPs to predict per input compound.