Node Connectivity

There are 3449 nodes that can be used as predessesor for a node with an input port of type Table.

FieldTemplater 

FieldTemplater™ is a tool for comparing molecules using their electrostatic and hydrophobic fields in order to find common patterns.

Spark Fragment Selector 

The Spark™ Fragment Selector takes the first molecule in the input and displays a dialog which allows the user to select the region of the molecule to […]

Spark Database Search 

Spark™ is a bioisostere replacement tool which by selecting a moiety to be replaced in a given 'starter molecule' generates a list of new molecules […]

XedMin 

XedMin™ is a tool to minimize molecules using the Cresset XED force field.

XedeX 

Wrapper around the XedeX™ command line conformation generator using the Cresset XED force field.

Flare Build Field QSAR 

Generates a Flare™ 3D QSAR model for activity from a set of aligned molecules. Training set molecules are used to derive a set of 'sample positions' […]

Flare Field Descriptors 

Generates Cresset 3D field descriptors for a set of aligned ligands, which can be used to build machine-learning models. The molecules must be pre-aligned […]

Flare Build Activity Atlas 

Generates an Activity Atlas™ for activity from a set of aligned molecules.

Flare Build kNN 

Generates a Flare™ kNN regression or classification model for activity from a set of molecules.

Flare Model Info 

Extracts information on the selected (Q)SAR model from a Flare™ project.