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FELS-predictor_​v1.0

FELS-predictor_v1.0
FELS predictor How-topreparation:- make sure the pre-processing models exist in the supplementary directory in thesame folder as this workflow. The complete whole workflow archive can bedownloaded from KNIME hub.- download CDK version 2.3 and put the cdk-2.3.jar file in the supplementary folderhttps://github.com/cdk/cdk/releases/tag/cdk-2.3predictions:- Enter your molecules' SMILES codes and descriptor values into the Table Creatornode ("input").- OR: load your data table from a csv file or other formats and connect it to the userinput node. Make sure your table contains the same columns as provided in the TableCreator node.- open the view of the "user input" node (right-click + "Execute and Open Views") andcheck or complete your input values- Execute the Output node (right-click + "Execute and Open Views") to run the wholeprediction workflow and view the results.- As a result you will get reports for molecules with missing values and predictions formolecules for which the complete input was provided.testing:- If you want to test whether the workflow is working properly, connect the FELS_338datatable node with the user input node to run the predictions on all compounds fromthe original paper. Check the test node whether all 259 compounds without missingvalues are OK. FELS predictor test inputyou can edit yourinput hereExecute and Open Viewsto show your resultsFELS_338use this for testingtest for reproducibilitywith FELS_338pre-process structuresand descriptors and applythe model equation Table Creator user input Output Table Reader Column Expressions apply model FELS predictor How-topreparation:- make sure the pre-processing models exist in the supplementary directory in thesame folder as this workflow. The complete whole workflow archive can bedownloaded from KNIME hub.- download CDK version 2.3 and put the cdk-2.3.jar file in the supplementary folderhttps://github.com/cdk/cdk/releases/tag/cdk-2.3predictions:- Enter your molecules' SMILES codes and descriptor values into the Table Creatornode ("input").- OR: load your data table from a csv file or other formats and connect it to the userinput node. Make sure your table contains the same columns as provided in the TableCreator node.- open the view of the "user input" node (right-click + "Execute and Open Views") andcheck or complete your input values- Execute the Output node (right-click + "Execute and Open Views") to run the wholeprediction workflow and view the results.- As a result you will get reports for molecules with missing values and predictions formolecules for which the complete input was provided.testing:- If you want to test whether the workflow is working properly, connect the FELS_338datatable node with the user input node to run the predictions on all compounds fromthe original paper. Check the test node whether all 259 compounds without missingvalues are OK. FELS predictor test inputyou can edit yourinput hereExecute and Open Viewsto show your resultsFELS_338use this for testingtest for reproducibilitywith FELS_338pre-process structuresand descriptors and applythe model equation Table Creator user input Output Table Reader Column Expressions apply model

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Created by: GFLSF
Created at: 2020-07-17
On NodePit since: 2020-11-10
Last update: 2024-04-18
Created with KNIME version: v4.3.1
Tags: fish early life stage FELSQSARQSAAR

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