92 results
- Go to itemThis workflow demonstrates model building for a bioactivity data set with several machine learning methods and binary fingerprint…7
- Go to itemFind the most similar compounds to a sketched molecule in a database. Screen the same database against several query structures. …1
- Go to itemThis workflow uses RDKit to standardise the input structures. The user can use SDF or SMILES structures and standardise them with…1
- Go to itemGenerate QSAR models for a chosen property of a set of compounds, and apply the QSAR model to other compounds, with traditional Q…1
- 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 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 snippet demonstrates how to train a bioactivity model using chemical structures. From the chemical structure we gen…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 deploys an advanced parameter optimzation protocol with four machine learning methods. In this implementation the c…1