Node that converts all cells of a chosen string column into several one of several molecule types, such as Mol2, PDB, SDF, CML, H…

The node moves the centre of mass to the origin and rotates the molecule to align the co-ordinate axes with the inertial principa…

This node generates the 32 scaffold keys described by Peter Ertl (" Intuitive Ordering of Scaffolds and Scaffold Similarity Searc…

(Variant) of Naive Bayes for fingerprint columns, i.e. bitvectors. The learner implements a Naive Bayes like algorithm that incor…

Predictor node to the Fingerprint Bayesian Learner node, assigning score values to test data. The input data needs to contain fin…

This node calculates Force Fields The properties are: MMFF94 Energy - The MMFF94 energy of the conformer MMFF94S Energy - The MMF…

This node searches for frequent molecular fragments in a set of molecules. The algorithm used is Christian Borgelt's MoSS impleme…

This nodes computes similarities between pairs of molecules by taking the size of their MCSS as a measure for similarity (the big…

This node reads a Mol2 file and creates a column with each molecule in a new row. The molecules' names are used as row IDs as lon…

Writes the molecules represented by Mol2 cells in one column to a local Mol2 file or a remote location denoted by a URL. The inpu…

This node reads Molfiles (*.mol) from a directory and creates a row for each file. The row ID is either taken from the file name …

This nodes writes molecules from a Mol column into separate files into a local directory or a remote location denoted by a URL. T…

This node uses OpenBabel for converting molecules between many different formats. You can either use the bundled version or speci…

This node calculates the Principle Moments of Inertia (PMIs) for a molecule, and the normalised ratios (nPMIs) I1/I3 and I2/I3, w…

This node plots a Principal Moments of Intertia (PMI) Triangle Kernel density function based on an incoming data table of normali…

This node generates a PMI plot with the points in convex hulls according to an optional grouping column This node was developed b…

This node plots a basic PMI Triangle scatter plot, in which each input row is represented by a symbol on the plot within the PMI …

This node calculates Principal Moment of Intertia (PMI)-Derived Properties The properties are: PMI 1 - First (smallest) Principal…

This node filters conformers according to an RMSD threshold. All conformers of a molecule must be in a List cell in a single row.…

This node reads one or more Rxn/RD files and creates several columns with each reaction in a new row. You can select which parts …