[Nmrshiftdb-devel] CVS: nmrshiftdb/src/java/org/openscience/nmrshiftdb/util SubmittingData.java,1.17
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steinbeck
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From: Stefan K. <sk...@us...> - 2002-05-30 15:08:06
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Update of /cvsroot/nmrshiftdb/nmrshiftdb/src/java/org/openscience/nmrshiftdb/util In directory usw-pr-cvs1:/tmp/cvs-serv18766/nmrshiftdb/util Modified Files: SubmittingData.java Log Message: added MoleculeHyperlink, SpectrumHyperlink, removed fingerprint1-16 Index: SubmittingData.java =================================================================== RCS file: /cvsroot/nmrshiftdb/nmrshiftdb/src/java/org/openscience/nmrshiftdb/util/SubmittingData.java,v retrieving revision 1.17 retrieving revision 1.18 diff -C2 -r1.17 -r1.18 *** SubmittingData.java 28 May 2002 16:38:01 -0000 1.17 --- SubmittingData.java 30 May 2002 15:08:02 -0000 1.18 *************** *** 342,365 **** dbmol.setSerializedMolecule(XMLTools.getAsXMLString(mol)); dbmol.setCasNumber(casNumber); ! //dbmol.setNmrshiftdbNumber(nmrshiftdbnr); ! dbmol.setNmrshiftdbNumber(SearchUtilities.getBitString(Fingerprinter.getFingerprint(mol))); //not yet final dbmol.setMolecularWeight(new MFAnalyser(molWithH).getMass()); ! dbmol.setFingerprint1(SearchUtilities.getBigIntegerValue(Fingerprinter.getFingerprint(mol), 1023).longValue()); ! dbmol.setFingerprint2(SearchUtilities.getBigIntegerValue(Fingerprinter.getFingerprint(mol), 959).longValue()); ! dbmol.setFingerprint3(SearchUtilities.getBigIntegerValue(Fingerprinter.getFingerprint(mol), 895).longValue()); ! dbmol.setFingerprint4(SearchUtilities.getBigIntegerValue(Fingerprinter.getFingerprint(mol), 831).longValue()); ! dbmol.setFingerprint5(SearchUtilities.getBigIntegerValue(Fingerprinter.getFingerprint(mol), 767).longValue()); ! dbmol.setFingerprint6(SearchUtilities.getBigIntegerValue(Fingerprinter.getFingerprint(mol), 703).longValue()); ! dbmol.setFingerprint7(SearchUtilities.getBigIntegerValue(Fingerprinter.getFingerprint(mol), 639).longValue()); ! dbmol.setFingerprint8(SearchUtilities.getBigIntegerValue(Fingerprinter.getFingerprint(mol), 575).longValue()); ! dbmol.setFingerprint9(SearchUtilities.getBigIntegerValue(Fingerprinter.getFingerprint(mol), 511).longValue()); ! dbmol.setFingerprint10(SearchUtilities.getBigIntegerValue(Fingerprinter.getFingerprint(mol), 447).longValue()); ! dbmol.setFingerprint11(SearchUtilities.getBigIntegerValue(Fingerprinter.getFingerprint(mol), 383).longValue()); ! dbmol.setFingerprint12(SearchUtilities.getBigIntegerValue(Fingerprinter.getFingerprint(mol), 319).longValue()); ! dbmol.setFingerprint13(SearchUtilities.getBigIntegerValue(Fingerprinter.getFingerprint(mol), 255).longValue()); ! dbmol.setFingerprint14(SearchUtilities.getBigIntegerValue(Fingerprinter.getFingerprint(mol), 191).longValue()); ! dbmol.setFingerprint15(SearchUtilities.getBigIntegerValue(Fingerprinter.getFingerprint(mol), 127).longValue()); ! dbmol.setFingerprint16(SearchUtilities.getBigIntegerValue(Fingerprinter.getFingerprint(mol), 63).longValue()); dbmol.setSmilesString(sg.createSMILES(mol).getBytes()); dbmol.setElementCount(SearchUtilities.getFuzzyFormulaCriteria((String) (new MFAnalyser(molWithH)).getMolecularFormula()).size() / 2); --- 342,349 ---- dbmol.setSerializedMolecule(XMLTools.getAsXMLString(mol)); dbmol.setCasNumber(casNumber); ! dbmol.setNmrshiftdbNumber(nmrshiftdbnr); //not yet final dbmol.setMolecularWeight(new MFAnalyser(molWithH).getMass()); ! dbmol.setFingerprint(SearchUtilities.getBitString(Fingerprinter.getFingerprint(mol))); dbmol.setSmilesString(sg.createSMILES(mol).getBytes()); dbmol.setElementCount(SearchUtilities.getFuzzyFormulaCriteria((String) (new MFAnalyser(molWithH)).getMolecularFormula()).size() / 2); |