Package schrodinger :: Package application :: Package watermap :: Module watermap_scoring
[hide private]
[frames] | no frames]

Module watermap_scoring

Functions [hide private]
 
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
  __package__ = 'schrodinger.application.watermap'
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.