htmd.pathplanning module

class htmd.pathplanning.Tree(initialpoints)

Bases: object

addPoint(point, parent, dist)

htmd.pathplanning.parallelfunc(j, spherecoor, ligcoor, protcoor, step, colldist, outdist, distances)

htmd.pathplanning.raytracing(mol, ligandsel, step=1, colldist=2, outdist=8, ligcom=False, numsamples=2000, ratioexposed=0, vmd=True)

htmd.pathplanning.rrt(mol, ligandsel, step=1, maxiter=1000000, ligcom=False, colldist=2, outdist=8)

htmd.pathplanning.rrtstarsmart(mol, ligandsel, step=1, maxiter=1000000, ligcom=False, colldist=2, outdist=8, radius=2.5)