[Nmrshiftdb-devel] CVS: nmrshiftdb/src/java/org/openscience/nmrshiftdb/util SubmittingData.java,1.17,1.18

[Stefan K. <sk...@us...>]

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);