Generate QSAR models for a chosen property of a set of compounds, and apply the QSAR model to other compounds. Descriptor data an…

Choose structures to make predictions for and the model to apply. When the job finishes, the structures with the predicted values…

Build a Bayes model from binary or continuous training data that can then be applied to other data sets. Both training set and te…

Predict the dependent variable Y for a set of structures using a previously built Bayes model and the required independent X vari…

Generate molecular fingerprints Backend implementation utilities/canvasFPGen canvasFPGen is used to implement this node.

Combines fingerprints for distinct or overlapping sets of molecules. When a molecule appears more than once, the bit sets are com…

Concatenates Bitvectors in two columns of input

This node takes Bitvectors and converts them to Canvas FingerPrints. Backend implementation utilities/canvasCSV2FPBinary canvasCS…

Converts a Fingerprint to a Bitvector. By choosing to omit bits using the settings below, the performance of the node will increa…

Extract fingerprints to table format. By choosing to omit bits using the settings below, the performance of the node will increas…

Converts a binary Canvas Matrix into the output table Backend implementation utilities/canvasPW2CSV canvasPW2CSV is used to imple…

This node inputs a table, which consists of a molecule name and a n-by-m matrix of double precision numbers, where n is the numbe…

This node inputs a table, which consists of a molecule name and a n-by-n matrix of double precision numbers, where n is the numbe…

Dissimilarity Based Compound Selection Backend implementation utilities/canvasDBCS canvasDBCS is used to implement this node.

Calculate a pairwise distance matrix from binary molecular fingerprints generated by the fingerprint Generation node. Backend imp…

Calculate a pairwise distance matrix from two sets of binary molecular fingerprints generated by the fingerprint Generation node.…

Hierarchical Clustering based on a pairwise distance matrix. Available linkage types: single complete average centroid mcquitty w…

Hierarchical Clustering based on molecular fingerprints Available linkage types: single complete average centroid mcquitty ward w…

Finds maximum common substructure among a given set of molecules. Backend implementation utilities/canvasMCS canvasMCS is used to…

Multi-dimension scaling driver program Backend implementation utilities/canvasMDS canvasMDS is used to implement this node.