37 results
- Go to itemThis workflow demonstrates model building for a bioactivity data set with several machine learning methods and binary fingerprint…7
- Go to itemThis workflow snippet demonstrates how to query PDB using the PDB nodes from the Vernalis extension and to visualized the results…1
- Go to itemThis workflow demonstrates the one and two component reaction nodes from the RDKit community extension. This worklfow demonstrate…1
- Go to itemThis workflow snippet demonstrates how to train a bioactivity model using chemical structures. From the chemical structure we gen…1
- Go to itemThis workflow demonstrates how to align molecules according to a substructure, so they are all shown in the same orientation (in …1
- Go to itemThis workflow snippet shows how to standardize chemical structures in SMILES format using the open-source RDKit nodes. The steps …1
- Go to itemThis workflow demonstrates how to to matched molecular pair analysis in KNIME and proposes a way how to deal with biological assa…1
- Go to itemThis workflow deploys an advanced parameter optimzation protocol with four machine learning methods. In this implementation the c…1
- Go to itemThis workfow uses a multitask neural network built using PyTorch and saved to the ONNX format to generate predictions. The networ…1
- Go to itemThis workflow demonstrates the use of the Molecule Type Cast node to convert a string to the SMILES data format. In a second step…1
- Go to itemThis short workflow demonstrates how to generate chemical fingerpints using different methods. It uses nodes from the RDKit and t…1
- Go to itemThis workflow demonstrates how to do substructure search on a molecule database in the KNIME webportal. The first step is the log…0
- Go to itemThis workflow demonstrates how to do substructure search on a molecule database in the KNIME webportal. The first step is the log…0
- Go to itemThis workfow uses a multitask neural network built using PyTorch and saved to the ONNX format to generate predictions. The networ…0
- Go to itemThis workflow demonstrates the access to a database containing chemical structures and assay results, the calculation of chemical…0
- Go to itemThis workflow deploys an advanced parameter optimzation protocol with four machine learning methods. In this implementation the c…0
- Go to itemIn the last snippet we have shown how to align molecules according to drawn SMARTS. This works fine just like this in some cases,…0
- Go to itemThis workflow demonstrates the one and two component reaction nodes from the RDKit community extension. This worklfow demonstrate…0
- Go to itemThis workflow demonstrates a matched molecular pairs (MMP) analysis and the respective preprocessing of the molecules. The data h…0
- Go to itemThis workflow retrieves the latest version of the HELM monomer library via the REST API for lib.monomer.org (as a JSON), and exem…0