32 results
- Go to itemNode that converts all cells of a chosen string column into several one of several molecule types, such as Mol2, PDB, SDF, CML, H…2
- Go to itemThe node moves the centre of mass to the origin and rotates the molecule to align the co-ordinate axes with the inertial principa…0
- Go to itemThis node generates the 32 scaffold keys described by Peter Ertl (" Intuitive Ordering of Scaffolds and Scaffold Similarity Searc…0
- Go to item(Variant) of Naive Bayes for fingerprint columns, i.e. bitvectors. The learner implements a Naive Bayes like algorithm that incor…0
- Go to itemPredictor node to the Fingerprint Bayesian Learner node, assigning score values to test data. The input data needs to contain fin…0
- Go to itemThis node calculates Force Fields The properties are: MMFF94 Energy - The MMFF94 energy of the conformer MMFF94S Energy - The MMF…0
- Go to itemThis node searches for frequent molecular fragments in a set of molecules. The algorithm used is Christian Borgelt's MoSS impleme…0
- Go to itemThis nodes computes similarities between pairs of molecules by taking the size of their MCSS as a measure for similarity (the big…0
- Go to itemThis 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…0
- Go to itemWrites the molecules represented by Mol2 cells in one column to a local Mol2 file or a remote location denoted by a URL. The inpu…0
- Go to itemThis node reads Molfiles (*.mol) from a directory and creates a row for each file. The row ID is either taken from the file name …0
- Go to itemThis nodes writes molecules from a Mol column into separate files into a local directory or a remote location denoted by a URL. T…0
- Go to itemThis node uses OpenBabel for converting molecules between many different formats. You can either use the bundled version or speci…0
- Go to itemThis node calculates the Principle Moments of Inertia (PMIs) for a molecule, and the normalised ratios (nPMIs) I1/I3 and I2/I3, w…0
- Go to itemThis node plots a Principal Moments of Intertia (PMI) Triangle Kernel density function based on an incoming data table of normali…0
- Go to itemThis node generates a PMI plot with the points in convex hulls according to an optional grouping column This node was developed b…0
- Go to itemThis node plots a basic PMI Triangle scatter plot, in which each input row is represented by a symbol on the plot within the PMI …0
- Go to itemThis node calculates Principal Moment of Intertia (PMI)-Derived Properties The properties are: PMI 1 - First (smallest) Principal…0
- Go to itemThis node filters conformers according to an RMSD threshold. All conformers of a molecule must be in a List cell in a single row.…0
- Go to itemThis node reads one or more Rxn/RD files and creates several columns with each reaction in a new row. You can select which parts …0