Package schrodinger :: Package application :: Package watermap :: Module watermap_scoring

Module watermap_scoring

Functions

score_ligand(watermap_st, lig_st, scale_factor)
Calculates interaction entropy, enthalpy, and free energy between the watermap and the specified ligand.

Variables

[hide private]

PRECISION = 5

ENERGY_BULK = -19.67

Function Details

[hide private]

score_ligand(watermap_st, lig_st, scale_factor)

Calculates interaction entropy, enthalpy, and free energy between the watermap and the specified ligand. Also calculates the overlap for each site.