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pathway_prediction_in_batch_mode [2025/04/29 09:05] shankarpathway_prediction_in_batch_mode [2025/04/29 13:31] (current) shankar
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-  * **Input file**: A .tsv file containing SMILES strings and compound names,** without a header**. A template input file can be downloaded [[https://drive.switch.ch/index.php/s/ZGxStHlMTITB7ys|here]]. There is an upper limit of **250 compounds per file**. If your input file contains more than 250 compounds, please split it into smaller batches before running the predictions.+  * **Input file**: A .tsv file containing SMILES strings and compound names,** without a header**. A **template input file** can be downloaded [[https://drive.switch.ch/index.php/s/ZGxStHlMTITB7ys|here]]. There is an upper limit of **250 compounds per file**. If your input file contains more than 250 compounds, please split it into smaller batches before running the predictions.
   * **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.   * **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. The default value is set to 30 TPs per compound, but users can choose any number between 1 and 50.   * **Number of transformation products (TPs)**: The maximum number of TPs to predict per input compound. The default value is set to 30 TPs per compound, but users can choose any number between 1 and 50.
pathway_prediction_in_batch_mode.txt · Last modified: 2025/04/29 13:31 by shankar