import POVME.packages.binana.peel as peel import numpy as np import pylab import sys import random randomFactor = 0.001 plot = False createPdbs = True createNpys = True mainPocket = [peel.point([0, 0, 0]), 7] sidePocket1 = [peel.point([0, 0, 6]), 4] sidePocket2 = [peel.point([0, 6, 0]), 4] sidePocket3 = [peel.point([6, 0, 0]), 4] sidePocket4 = [peel.point([0, 4, 4]), 4] families = {} # families[1] = [21,mainPocket,sidePocket1] # families[2] = [21,mainPocket,sidePocket2] # families[3] = [21,mainPocket,sidePocket3] # families[4] = [20,mainPocket,sidePocket4] # families[5] = [20,mainPocket] # families[6] = [20,mainPocket,sidePocket1,sidePocket2] # families[7] = [20,mainPocket,sidePocket1,sidePocket4] # families[8] = [20,mainPocket,sidePocket1,sidePocket2,sidePocket4] # families[9] = [20,mainPocket,sidePocket1,sidePocket2,sidePocket3,sidePocket4] families[1] = [10, mainPocket, sidePocket1] families[2] = [31, mainPocket, sidePocket2] #families[3] = [7,mainPocket,sidePocket3] #families[4] = [46,mainPocket,sidePocket4] #families[5] = [17,mainPocket]
import POVME.packages.binana.peel as peel import numpy as np import pylab import sys import random randomFactor = 0.5 plot = False createPdbs = True createNpys = True mainPocket = [peel.point([0,0,0]),7] sidePocket1 = [peel.point([0,0,6]),4] sidePocket2 = [peel.point([0,6,0]),4] sidePocket3 = [peel.point([6,0,0]),4] sidePocket4 = [peel.point([0,4,4]),4] families = {} # families[1] = [21,mainPocket,sidePocket1] # families[2] = [21,mainPocket,sidePocket2] # families[3] = [21,mainPocket,sidePocket3] # families[4] = [20,mainPocket,sidePocket4] # families[5] = [20,mainPocket] # families[6] = [20,mainPocket,sidePocket1,sidePocket2] # families[7] = [20,mainPocket,sidePocket1,sidePocket4] # families[8] = [20,mainPocket,sidePocket1,sidePocket2,sidePocket4] # families[9] = [20,mainPocket,sidePocket1,sidePocket2,sidePocket3,sidePocket4] families[1] = [10,mainPocket,sidePocket1] families[2] = [31,mainPocket,sidePocket2] families[3] = [7,mainPocket,sidePocket3] families[4] = [46,mainPocket,sidePocket4]