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Functionality for SATIS typing atoms
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_debug = 0
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aldehydePatt = Chem.MolFromSmarts('[CD2]=[OD1]')
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ketonePatt = Chem.MolFromSmarts('[CD3]=[OD1]')
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amidePatt = Chem.MolFromSmarts('[CD3](=[OD1])-[#7]')
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esterPatt = Chem.MolFromSmarts('C(=[OD1])-O-[#6]')
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carboxylatePatt = Chem.MolFromSmarts('C(=[OD1])-[OX1]')
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carboxylPatt = Chem.MolFromSmarts('C(=[OD1])-[OX2]')
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specialCases = carboxylatePatt, 97, (esterPatt, 96), (carboxyl
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Imports: Chem, xrange
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returns SATIS codes for all atoms in a molecule The SATIS definition used is from: J. Chem. Inf. Comput. Sci. _39_ 751-757 (1999) each SATIS code is a string consisting of _neighborsToInclude_ + 1 2 digit numbers **Arguments** - mol: a molecule - neighborsToInclude (optional): the number of neighbors to include in the SATIS codes **Returns** a list of strings nAtoms long |
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specialCases
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