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https://github.com/rdkit/rdkit.git
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24f1737839
* remove all of the "from __future__" imports * remove the first batch of rdkit.six imports/uses * next step of rdkit.six removal * removing xrange, range, and some maps * next round of removals * next round of cleanups * fix inchi test * last bits of "from rdkit.six" are gone * and the last of the six stuff is gone * strange importlib problem
37 lines
755 B
Python
Executable File
37 lines
755 B
Python
Executable File
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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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