rdkit.Chem.Pharm3D.ExcludedVolume

Package rdkit :: Package Chem :: Package Pharm3D :: Module ExcludedVolume |
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# Source Code for Module rdkit.Chem.Pharm3D.ExcludedVolume

     1  #
     2  # Copyright (C) 2004-2006 Rational Discovery LLC
     3  #
     4  #   @@ All Rights Reserved @@
     5  #  This file is part of the RDKit.
     6  #  The contents are covered by the terms of the BSD license
     7  #  which is included in the file license.txt, found at the root
     8  #  of the RDKit source tree.
     9  #
    10
    11
    12 -class ExcludedVolume(object):
    13
    14 -  def __init__(self, featInfo, index=-1, exclusionDist=3.0):
    15      """
    16      featInfo should be a sequence of ([indices],min,max) tuples
    17
    18      """
    19      self.index = index
    20      try:
    21        _ = len(featInfo)
    22      except TypeError:
    23        raise ValueError('featInfo argument must be a sequence of sequences')
    24
    25      if not len(featInfo):
    26        raise ValueError('featInfo argument must non-empty')
    27
    28      try:
    29        a, b, c = featInfo[0]
    30      except (TypeError, ValueError):
    31        raise ValueError('featInfo elements must be 3-sequences')
    32
    33      self.featInfo = featInfo[:]
    34      self.exclusionDist = exclusionDist
    35      self.pos = None
    36