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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
- Database preparation 1-3KNIME Hub
- Ligand CNS desirability range plotKNIME Hub
- Protonation formsKNIME Hub
- Protonation formsKNIME Hub
- Upload to Live Design - EpikKNIME Hub
Links
- No links available
Developers
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