This node is currently not available in KNIME v5.3 — instead we’re showing this page for KNIME v5.2. You can use the version menu in the title bar to permanently switch your preferred version. This will also show the link to the update site.
Generates Ligfilter properties for input maestro or sdf structures, outputting the structure with the added
properties and a data column for each property.
Backend implementation
$SCHRODINGER/run calculate_properties.py
Properties calculated:
Molecular formula
Molecular weight
Number of molecules
Number of residues
Number of atoms
Total charge
Number of heavy atoms
Number of positive atoms
Number of negative atoms
Number of rings
Number of aromatic rings
Number of heteroaromatic rings
Number of aliphatic rings
Number of rotatable bonds
Number of chiral centers
Percentage strand
Percentage loop
Percentage helix
Options
Views
- Std output/error of Molecular Properties
- Std output/error of Molecular Properties
Workflows
Binding Poses and Energies CalculationKNIME Hub- Database preparation 1-2KNIME Hub
- Database preparation 1-2KNIME Hub
- Database preparation 1-3KNIME Hub
- Database preparation 1-3KNIME Hub
- Show all 10 workflows
Links
- No links available
Developers
You want to see the source code for this node? Click the following button and we’ll use our super-powers to find it for you.