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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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< |
#include "fingerprintformat.hpp" |
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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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namespace OpenBabel |
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{ |
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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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//Make an instance of the format class |
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FingerprintFormat theFingerprintFormat; |
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|
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//******************************************************************* |
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bool FingerprintFormat::WriteMolecule(OBBase* pOb, OBConversion* pConv) |
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{ |
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ostream &ofs = *pConv->GetOutStream(); |
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|
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if(hexoutput) |
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{ |
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int i, bitsset=0; |
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unsigned int i, bitsset=0; |
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for (i=0;i<fptvec.size();++i) |
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{ |
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int wd = fptvec[i]; |
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bool FingerprintFormat::IsPossibleSubstructure(vector<unsigned int>Mol, vector<unsigned int>Frag) |
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{ |
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//Returns false if Frag is definitely NOT a substructure of Mol |
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int i; |
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unsigned int i; |
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for (i=0;i<Mol.size();++i) |
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if((Mol[i] & Frag[i]) ^ Frag[i]) return false; |
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return true; |
