def EState_VSA_(mol, bins=None, force=1): """ *Internal Use Only* """ if not force and hasattr(mol, '_eStateVSA'): return mol._eStateVSA if bins is None: bins = estateBins propContribs = EStateIndices_(mol, force=force) volContribs = VSAContribs_(mol) ans = numpy.zeros(len(bins) + 1, numpy.float) for i, prop in enumerate(propContribs): if prop is not None: bin = bisect.bisect_right(bins, prop) ans[bin] += volContribs[i + 1] mol._eStateVSA = ans return ans
def VSA_EState_(mol, bins=None, force=1): """ *Internal Use Only* """ if not force and hasattr(mol, '_vsaEState'): return mol._vsaEState if bins is None: bins = vsaBins propContribs = EStateIndices_(mol, force=force) volContribs = VSAContribs_(mol) ans = numpy.zeros(len(bins) + 1, dtype=numpy.float64) for i, prop in enumerate(propContribs): if prop is not None: nbin = bisect.bisect_right(bins, volContribs[i + 1]) ans[nbin] += prop mol._vsaEState = ans return ans