Nodes for 3D CDK molecules
This category contains 6 nodes.
Integrates the CDK 3D Model Builder to calculate 3D coordinates for CDK molecules.
Node to evaluate the 3D similarity between two specified molecules as well as generate the 12 descriptors used to characterize the 3D structure.
Node to evaluate the 3D similarity between two specified molecules.
Calculates the RMSD between different conformers
3D Molecular Viewer using Jmol.
Holistic descriptors described by Todeschini et al. The descriptors are based on a number of atom weightings. There are 5 different possible weightings […]
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