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AQP4-RBF-QSAR-Model

How to use the model:1. First download the QSAR model from the given url: https://github.com/SAGARSS24/AQP4-QSAR-Model/blob/main/RBF_QSAR_model.zip2. Navigate to the RBF_QSAR_model.zip file and open it in "Weka Classifier reader" here (note : do not unzip the file)3. Generate Padel descriptors of your query molecules: generate only 1D and 2D descriptors + Pubchem Fingerprints (note: the dataset should look like thishttps://github.com/SAGARSS24/AQP4-QSAR-Model/blob/main/example_query_set.csv) Load model Sample data:First column: Name/Code/IDRemaining column: Padel features 1D/2D and Pubchem FingerprintsResultsFeature scalingExport results Weka ClassifierReader (3.7) CSV Reader Table View Normalization Prediction CSV Writer How to use the model:1. First download the QSAR model from the given url: https://github.com/SAGARSS24/AQP4-QSAR-Model/blob/main/RBF_QSAR_model.zip2. Navigate to the RBF_QSAR_model.zip file and open it in "Weka Classifier reader" here ( note : do not unzip the file)3. Generate Padel descriptors of your query molecules: generate only 1D and 2D descriptors + Pubchem Fingerprints (note: the dataset should look like thishttps://github.com/SAGARSS24/AQP4-QSAR-Model/blob/main/example_query_set.csv) Load model Sample data:First column: Name/Code/IDRemaining column: Padel features 1D/2D and Pubchem FingerprintsResultsFeature scalingExport results Weka ClassifierReader (3.7) CSV Reader Table View Normalization Prediction CSV Writer

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To use this workflow in KNIME, download it from the below URL and open it in KNIME:

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Created by: hp
Created at: 2024-11-21
On NodePit since: 2024-12-15
Last update: 2024-12-17
Created with KNIME version: v4.7.8

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