3D Viewer0 ×
KNIME CDK Integration version 1.5.700.v201711101057 by KNIME GmbH, Konstanz and EMBL-EBI, Cambridge
View to display 3D depictions of molecular structures. The input table needs to contain a column containing either CDK or SDF values. The structures also need to have 3D coordinates attached. (Due to problems with the 3D generation in the CDK libraries the coordinates must be available in the input file, for instance must be contained in the SDF file.)
This node uses the JMol library as rendering engine.
Input Ports
Views
- 3D View
- Select any structure in the table view at the top and see the 3D representation at the bottom. The bottom view may be empty if the structure being selected does not carry 3D coordinate information.
Best Friends (Incoming)
- Molecule to CDK (3) Manipulator
- 3D D-Similarity (3) Other
- Column Filter (2) ManipulatorStreamable
- RDKit Optimize Geometry (2) ManipulatorStreamable
- MarvinSketch (1) Source
- Molecular Properties (1) Other
- RDKit Add Conformers (1) Manipulator
- K Nearest Neighbor (0) LearnerStreamable
- OpenBabel (0) Manipulator
- Image Cropper (0)
- Show all 10 recommendations
Workflows
Update Site
To use this node in KNIME, install KNIME CDK Integration from the following update site:
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