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