27 results
- Go to itemGenerate QSAR models for a chosen property of a set of compounds, and apply the QSAR model to other compounds. Descriptor data an…0
- Go to itemChoose structures to make predictions for and the model to apply. When the job finishes, the structures with the predicted values…0
- Go to itemBuild a Bayes model from binary or continuous training data that can then be applied to other data sets. Both training set and te…0
- Go to itemPredict the dependent variable Y for a set of structures using a previously built Bayes model and the required independent X vari…0
- Go to itemGenerate molecular fingerprints Backend implementation utilities/canvasFPGen canvasFPGen is used to implement this node.0
- Go to itemCombines fingerprints for distinct or overlapping sets of molecules. When a molecule appears more than once, the bit sets are com…0
- Go to itemThis node takes Bitvectors and converts them to Canvas FingerPrints. Backend implementation utilities/canvasCSV2FPBinary canvasCS…0
- Go to itemConverts a Fingerprint to a Bitvector. By choosing to omit bits using the settings below, the performance of the node will increa…0
- Go to itemExtract fingerprints to table format. By choosing to omit bits using the settings below, the performance of the node will increas…0
- Go to itemConverts a binary Canvas Matrix into the output table Backend implementation utilities/canvasPW2CSV canvasPW2CSV is used to imple…0
- Go to itemThis 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…0
- Go to itemThis 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…0
- Go to itemDissimilarity Based Compound Selection Backend implementation utilities/canvasDBCS canvasDBCS is used to implement this node.0
- Go to itemCalculate a pairwise distance matrix from binary molecular fingerprints generated by the fingerprint Generation node. Backend imp…0
- Go to itemCalculate a pairwise distance matrix from two sets of binary molecular fingerprints generated by the fingerprint Generation node.…0
- Go to itemHierarchical Clustering based on a pairwise distance matrix. Available linkage types: single complete average centroid mcquitty w…0
- Go to itemHierarchical Clustering based on molecular fingerprints Available linkage types: single complete average centroid mcquitty ward w…0
- Go to itemFinds maximum common substructure among a given set of molecules. Backend implementation utilities/canvasMCS canvasMCS is used to…0
- Go to itemMulti-dimension scaling driver program Backend implementation utilities/canvasMDS canvasMDS is used to implement this node.0