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/********************************************************************** |
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Copyright (C) 2005 by Chris Morley |
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|
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This program is free software; you can redistribute it and/or modify |
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it under the terms of the GNU General Public License as published by |
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the Free Software Foundation version 2 of the License. |
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|
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This program is distributed in the hope that it will be useful, |
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but WITHOUT ANY WARRANTY; without even the implied warranty of |
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MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the |
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GNU General Public License for more details. |
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***********************************************************************/ |
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#ifndef OB_FINGERPRINTFORMAT_HPP |
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#define OB_FINGERPRINTFORMAT_HPP |
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|
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#include "mol.hpp" |
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#include "obconversion.hpp" |
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#include "obmolecformat.hpp" |
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#include "fingerprint.hpp" |
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#include <vector> |
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#include <string> |
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#include <iomanip> |
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|
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using namespace std; |
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namespace OpenBabel { |
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|
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/// \brief Constructs and displays fingerprints. For details see OBFingerprint class |
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class FingerprintFormat : public OBMoleculeFormat |
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{ |
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public: |
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//Register this format type ID |
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FingerprintFormat() {OBConversion::RegisterFormat("fpt",this);} |
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|
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virtual const char* Description() //required |
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{ return |
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"Fingerprint format\n \ |
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Constructs and displays fingerprints and (for multiple input objects)\n \ |
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the Tanimoto coefficient and whether a superstructure of the first object\n \ |
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Options e.g. -xfFP3 -xn128\n \ |
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f<id> fingerprint type\n \ |
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N# fold to specified number of bits, 32, 64, 128, etc.\n \ |
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h hex output when multiple molecules\n \ |
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F displays the available fingerprint types\n \ |
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"; |
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}; |
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|
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virtual unsigned int Flags(){return NOTREADABLE;}; |
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virtual bool WriteMolecule(OBBase* pOb, OBConversion* pConv); |
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|
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private: |
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vector<unsigned int> firstfp; |
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string firstname; |
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bool IsPossibleSubstructure(vector<unsigned int>Mol, vector<unsigned int>Frag); |
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}; |
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|
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} |
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#endif |
