GGP2105_2Dto3D
GGP2105: 2Dto3D Chemical Structures
Merge multiple 2D/3D Mol/SDF file to 1 3D SDF
3D Convertor with CDK or MMFF Geometry Optimizations
Input:
Define a directory or folder containing 2D or 3D chemical structures in MOL format.
You could choose the file names as the ID if you wanted to convert to 1 SDF file.
or
You could load 1 SDF file or multiple SDF files.
And choose which field or property to be considered.
2D SDF or if you want to merge multiple SDF files to 1 SDF you could use this node as a reader.
Output:
SDF, CSV files | 3D and Table Viewer
Options:
You could save in MOL files, consider SMILES and other formats using different freely avaialble KNIME nodes.
Nodes
Extensions
- FeatureKNIME Base Chemistry Types & Nodes
- FeatureKNIME Base nodes
- FeatureKNIME-CDK
- FeatureRDKit Nodes Feature