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* Issue #1071: add yapf configuration file * yapf formatting of Code directory * yapf formatting of Contrib directory * yapf formatting of Data directory * yapf formatting of Docs directory * yapf formatting of External directory * yapf formatting of Projects directory * yapf formatting of Regress directory * yapf formatting of Scripts directory * yapf formatting of Web directory * yapf formatting of rdkit directory
37 lines
792 B
Python
Executable File
37 lines
792 B
Python
Executable File
from __future__ import print_function
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from rdkit.SimDivFilters import rdSimDivPickers as rdsimdiv
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import numpy
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from rdkit import RDRandom
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RDRandom.seed(23)
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pkr = rdsimdiv.MaxMinPicker()
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n = 1000
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m = 80
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dataPts = []
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for i in range(n):
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pt = numpy.zeros(2, 'd')
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pt[0] = 10. * RDRandom.random()
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pt[1] = 10. * RDRandom.random()
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dataPts.append(pt)
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# compute the distance matrix
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distMat = numpy.zeros(n * (n - 1) / 2, 'd')
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for i in range(n - 1):
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itab = n * i - ((i + 1) * (i + 2)) / 2
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pt1 = dataPts[i]
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for j in range(i + 1, n):
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id = itab + j
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pt2 = dataPts[j]
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diff = pt2 - pt1
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dist = numpy.sqrt(numpy.dot(diff, diff))
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distMat[id] = dist
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# now do the picking
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res = pkr.Pick(distMat, n, m)
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print("Results:")
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for k in res:
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print(dataPts[k][0], dataPts[k][1])
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