Add_FitFragmentPartialChargesAction
Fix_ChargeSampling_PBC
Fix_FitPartialCharges
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| [6e7147] | 1 | /*
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| 2 | * MoleculeFormulaDescriptor.hpp
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| 3 | *
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| 4 | * Created on: Jul 22, 2010
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| 5 | * Author: crueger
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| 6 | */
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| 7 |
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| 8 | #ifndef MOLECULEFORMULADESCRIPTOR_HPP_
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| 9 | #define MOLECULEFORMULADESCRIPTOR_HPP_
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| 10 |
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| [56f73b] | 11 | // include config.h
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| 12 | #ifdef HAVE_CONFIG_H
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| 13 | #include <config.h>
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| 14 | #endif
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| 15 |
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| 16 |
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| [6e7147] | 17 | #include "Descriptors/MoleculeDescriptor.hpp"
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| 18 |
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| [b88fe4] | 19 | #include "Formula.hpp"
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| [6e7147] | 20 |
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| 21 | MoleculeDescriptor MoleculeByFormula(const Formula&);
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| [266875] | 22 | MoleculeDescriptor MoleculeByFormula(const std::string&) throw(FormulaStringParseException);
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| [6e7147] | 23 |
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| 24 | #endif /* MOLECULEFORMULADESCRIPTOR_HPP_ */
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