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• [Cdk-user] 13C-NMR Predictor Jean-Marc Nuzillard
• [Cdk-user] Fwd: [BlueObelisk-discuss] QSAR2012: June, Tallinn (Estonia) Egon Willighagen
• [Cdk-user] Fragmenting Molecules based on set of rules lochana menikarachchi
  • Re: [Cdk-user] Fragmenting Molecules based on set of rules Rajarshi Guha
  • Re: [Cdk-user] Fragmenting Molecules based on set of rules Nina Jeliazkova
• [Cdk-user] framework for storing and searching chemical structures Joos Kiener
  • Re: [Cdk-user] framework for storing and searching chemical structures Egon Willighagen
  • Re: [Cdk-user] framework for storing and searching chemical structures Joos Kiener
• [Cdk-user] SMARTS [#1] in xml parsing? Nick Vandewiele
  • Re: [Cdk-user] SMARTS [#1] in xml parsing? Rajarshi Guha
  • Re: [Cdk-user] SMARTS [#1] in xml parsing? Nick Vandewiele
  • Re: [Cdk-user] SMARTS [#1] in xml parsing? Egon Willighagen
  • Re: [Cdk-user] SMARTS [#1] in xml parsing? Nick Vandewiele
• Re: [Cdk-user] Help for beginners Christoph Steinbeck
• [Cdk-user] SMILES Aromatic Bond Rendering Stephan Beisken
• [Cdk-user] Priyanka Shah added you to BelSU on Academia.edu Priyanka Shah
• [Cdk-user] Fwd: [Cdk-jchempaint] Callback to Javascript from applet on change? Egon Willighagen
• [Cdk-user] Abbreviated Amino Acids in SDF lochana menikarachchi
  • Re: [Cdk-user] Abbreviated Amino Acids in SDF Egon Willighagen
• [Cdk-user] 3d structure generation in CDK Szisz Daniel
• [Cdk-user] Error after update on ubuntu Jochen Schreiber
  • Re: [Cdk-user] Error after update on ubuntu Egon Willighagen
  • Re: [Cdk-user] Error after update on ubuntu Rajarshi Guha
• [Cdk-user] suggestion for GasteigerMarsiliPartialCharges.java Eric Jang
  • Re: [Cdk-user] suggestion for GasteigerMarsiliPartialCharges.java Eric Jang
• [Cdk-user] formal charges Eric Jang
  • Re: [Cdk-user] formal charges Egon Willighagen
• [Cdk-user] render implicit hydrogens Martin Riese
  • Re: [Cdk-user] render implicit hydrogens Egon Willighagen
• Re: [Cdk-user] Cdk-user Digest, Vol 67, Issue 8 Syed Asad Rahman
• [Cdk-user] SDF Problem lochana menikarachchi
  • Re: [Cdk-user] SDF Problem Rajarshi Guha
  • Re: [Cdk-user] SDF Problem Egon Willighagen
  • [Cdk-user] SDF Problem lochana menikarachchi
• [Cdk-user] CDK releases... Egon Willighagen
• [Cdk-user] Hydrogen labels with subscripts on 2D structure Steve Darnell
• Re: [Cdk-user] the file name says it all :) Rajarshi Guha
• [Cdk-user] SMILES to molfile with structure - aromatic double bonds lost. fixAromaticBondOrders does nothing? Stravs, Michael
• Re: [Cdk-user] if you'd be so kind... Rajarshi Guha
• Re: [Cdk-user] [cdk] Typed the iterator, removing the need for casting when used (6e6cf8e) Egon Willighagen
• [Cdk-user] review request: iterating IO reader with generics Egon Willighagen
• [Cdk-user] Correctness of Fingerprinters and UniversalisomorphismTester Joos Kiener
  • Re: [Cdk-user] Correctness of Fingerprinters and UniversalisomorphismTester Joos Kiener
  • Re: [Cdk-user] Correctness of Fingerprinters and UniversalisomorphismTester Egon Willighagen
  • Re: [Cdk-user] Correctness of Fingerprinters and UniversalisomorphismTester Joos Kiener
  • Re: [Cdk-user] Correctness of Fingerprinters and UniversalisomorphismTester Joos Kiener
  • Re: [Cdk-user] Correctness of Fingerprinters and UniversalisomorphismTester Joos Kiener
  • Re: [Cdk-user] Correctness of Fingerprinters and UniversalisomorphismTester Joos Kiener
• [Cdk-user] Cinfony 1.1 released Noel O'Boyle
• [Cdk-user] Rendering H2O results 0x0 image Dmitry Katsubo
  • Re: [Cdk-user] Rendering H2O results 0x0 image Dmitry Katsubo
  • Re: [Cdk-user] Rendering H2O results 0x0 image Nina Jeliazkova
  • Re: [Cdk-user] Rendering H2O results 0x0 image Egon Willighagen
• [Cdk-user] PubChem database with search Jochen Schreiber
  • Re: [Cdk-user] PubChem database with search Rajarshi Guha
• [Cdk-user] Problem while parsing sdf File Jochen Schreiber
  • Re: [Cdk-user] Problem while parsing sdf File Egon Willighagen
  • Re: [Cdk-user] Problem while parsing sdf File Jochen Schreiber
  • Re: [Cdk-user] Problem while parsing sdf File Egon Willighagen
  • Re: [Cdk-user] Problem while parsing sdf File Jochen Schreiber
  • Re: [Cdk-user] Problem while parsing sdf File Rajarshi Guha
  • Re: [Cdk-user] Problem while parsing sdf File Rajarshi Guha
• [Cdk-user] Fwd: [cdk-bugs] Bonds comparison trouble Egon Willighagen
  • Re: [Cdk-user] Fwd: [cdk-bugs] Bonds comparison trouble Christoph Steinbeck
  • Re: [Cdk-user] Fwd: [cdk-bugs] Bonds comparison trouble Nina Jeliazkova
  • Re: [Cdk-user] Fwd: [cdk-bugs] Bonds comparison trouble Jonathan Alvarsson
  • Re: [Cdk-user] Fwd: [cdk-bugs] Bonds comparison trouble Nina Jeliazkova
• [Cdk-user] JChemPaint Applet and Molfiles Joos Kiener
• [Cdk-user] Updating Cinfony Noel O'Boyle
  • Re: [Cdk-user] Updating Cinfony Egon Willighagen
• [Cdk-user] PubChem SDF Charges lochana menikarachchi
  • Re: [Cdk-user] PubChem SDF Charges Rajarshi Guha
  • Re: [Cdk-user] PubChem SDF Charges Egon Willighagen
• [Cdk-user] not working: loading descriptor instances with java web start Martin Guetlein
  • Re: [Cdk-user] not working: loading descriptor instances with java web start Nina Jeliazkova
  • Re: [Cdk-user] not working: loading descriptor instances with java web start Martin Guetlein
  • Re: [Cdk-user] not working: loading descriptor instances with java web start Egon Willighagen
  • Re: [Cdk-user] not working: loading descriptor instances with java web start Martin Guetlein
  • Re: [Cdk-user] not working: loading descriptor instances with java web start Egon Willighagen
• [Cdk-user] Fw: SDFWriter problem Jonty Lawson
• [Cdk-user] Interrupting descriptor computation Krab
  • Re: [Cdk-user] Interrupting descriptor computation gilleain torrance
  • Re: [Cdk-user] Interrupting descriptor computation Krab
  • Re: [Cdk-user] Interrupting descriptor computation gilleain torrance
  • Re: [Cdk-user] Interrupting descriptor computation Nina Jeliazkova
• [Cdk-user] SMARTS Queries /parametrized Queries and pre-screening Joos Kiener
  • Re: [Cdk-user] SMARTS Queries /parametrized Queries and pre-screening Rajarshi Guha
  • Re: [Cdk-user] SMARTS Queries /parametrized Queries and pre-screening Joos Kiener
  • Re: [Cdk-user] SMARTS Queries /parametrized Queries and pre-screening Rajarshi Guha
  • Re: [Cdk-user] SMARTS Queries /parametrized Queries and pre-screening Jonathan Alvarsson
  • Re: [Cdk-user] SMARTS Queries /parametrized Queries and pre-screening Rajarshi Guha
  • Re: [Cdk-user] SMARTS Queries /parametrized Queries and pre-screening Nina Jeliazkova
  • Re: [Cdk-user] SMARTS Queries /parametrized Queries and pre-screening Jonathan Alvarsson
  • Re: [Cdk-user] SMARTS Queries /parametrized Queries and pre-screening Rajarshi Guha
  • Re: [Cdk-user] SMARTS Queries /parametrized Queries and pre-screening Nina Jeliazkova
• [Cdk-user] "The simplest way to make CDK commits" Egon Willighagen
• [Cdk-user] New SMARTCyp released based on CDK 1.4 Patrik Rydberg
• [Cdk-user] Display Molecule Name lochana menikarachchi
• [Cdk-user] post-doc with experience of CDK programming wanted Patrik Rydberg
• [Cdk-user] Patch for FPS write support in the CDK Egon Willighagen
  • Re: [Cdk-user] Patch for FPS write support in the CDK Andrew Dalke
  • Re: [Cdk-user] Patch for FPS write support in the CDK nlskrg
  • Re: [Cdk-user] Patch for FPS write support in the CDK Andrew Dalke
  • Re: [Cdk-user] Patch for FPS write support in the CDK Nina Jeliazkova
• [Cdk-user] SDFWriter lochana menikarachchi
  • Re: [Cdk-user] SDFWriter Egon Willighagen
• [Cdk-user] SDFWriter problem lochana menikarachchi
  • Re: [Cdk-user] Fw: SDFWriter problem Rajarshi Guha
  • Re: [Cdk-user] Fw: SDFWriter problem Sulev Sild
• [Cdk-user] Post-processing of different file formats Ola Spjuth
  • Re: [Cdk-user] Post-processing of different file formats Egon Willighagen
  • Re: [Cdk-user] Post-processing of different file formats Rajarshi Guha
• [Cdk-user] SMSD usage Ola Spjuth
  • Re: [Cdk-user] SMSD usage Egon Willighagen
• [Cdk-user] SMARTS Matching lochana menikarachchi
  • Re: [Cdk-user] SMARTS Matching Rajarshi Guha
  • Re: [Cdk-user] SMARTS Matching Loren Lenzen
• [Cdk-user] Rendered Bonds in Gray lochana menikarachchi
  • Re: [Cdk-user] Rendered Bonds in Gray Nina Jeliazkova
• [Cdk-user] SMARTS visualisation Christoph Steinbeck
  • Re: [Cdk-user] [Cdk-devel] SMARTS visualisation Egon Willighagen
  • Re: [Cdk-user] [Cdk-devel] SMARTS visualisation Syed Asad Rahman
  • Re: [Cdk-user] [BlueObelisk-discuss] SMARTS visualisation Peter Murray-Rust
• Re: [Cdk-user] UniversalIsomorphismTester differences between CDK 1.0.3 and 1.4.4 gilleain torrance
  • Re: [Cdk-user] UniversalIsomorphismTester differences between CDK 1.0.3 and 1.4.4 Egon Willighagen
  • Re: [Cdk-user] UniversalIsomorphismTester differences between CDK 1.0.3 and 1.4.4 Egon Willighagen
• Re: [Cdk-user] Rescaling Rendered Image gilleain torrance
• [Cdk-user] Is there a way of getting the periodic table group corresponding to a given element object or atom symbol? Pablo Moreno
  • Re: [Cdk-user] Is there a way of getting the periodic table group corresponding to a given element object or atom symbol? gilleain torrance
• [Cdk-user] Read Write Gaussian and Gamess lochana menikarachchi
• [Cdk-user] Question about CDK grammar. Roman Eisner
  • Re: [Cdk-user] Question about CDK grammar. Rajarshi Guha
• [Cdk-user] Indications that generation of canonical SMILES fails under certain conditions Egon Willighagen
  • Re: [Cdk-user] Indications that generation of canonical SMILES fails under certain conditions Rajarshi Guha
  • Re: [Cdk-user] Indications that generation of canonical SMILES fails under certain conditions Egon Willighagen
  • Re: [Cdk-user] Indications that generation of canonical SMILES fails under certain conditions Rajarshi Guha
• [Cdk-user] ElementalFormula2Structure lochana menikarachchi
  • Re: [Cdk-user] ElementalFormula2Structure gilleain torrance
• [Cdk-user] inchi parser does not create SingleElectrons? Nick Vandewiele
• Re: [Cdk-user] Cdk-user Digest, Vol 64, Issue 5 Syed Asad Rahman
  • Re: [Cdk-user] Cdk-user Digest, Vol 64, Issue 5 Joos Kiener
  • Re: [Cdk-user] Cdk-user Digest, Vol 64, Issue 5 Nina Jeliazkova
  • Re: [Cdk-user] Cdk-user Digest, Vol 64, Issue 5 Joos Kiener
  • Re: [Cdk-user] Cdk-user Digest, Vol 64, Issue 5 Nina Jeliazkova
  • Re: [Cdk-user] Cdk-user Digest, Vol 64, Issue 5 Joos Kiener
  • Re: [Cdk-user] Cdk-user Digest, Vol 64, Issue 5 Nina Jeliazkova
• Re: [Cdk-user] Cdk-user Digest, Vol 64, Issue 6 Syed Asad Rahman
• [Cdk-user] How to compute MCS for multiple molecules Martin Guetlein
• [Cdk-user] comment about VF2 implementation from chemkit - possible bug Joos Kiener
  • Re: [Cdk-user] comment about VF2 implementation from chemkit - possible bug Nina Jeliazkova
  • Re: [Cdk-user] comment about VF2 implementation from chemkit - possible bug Joos Kiener
• [Cdk-user] inchi generator and valency errors Susur Kicěk
  • Re: [Cdk-user] inchi generator and valency errors Nina Jeliazkova
  • Re: [Cdk-user] inchi generator and valency errors Egon Willighagen
  • Re: [Cdk-user] inchi generator and valency errors Nina Jeliazkova
  • Re: [Cdk-user] inchi generator and valency errors Sam Adams
  • Re: [Cdk-user] inchi generator and valency errors Egon Willighagen
• [Cdk-user] print MCS as aromatic smarts Martin Guetlein
  • Re: [Cdk-user] print MCS as aromatic smarts Martin Guetlein
  • Re: [Cdk-user] print MCS as aromatic smarts Egon Willighagen
  • Re: [Cdk-user] print MCS as aromatic smarts Martin Guetlein
  • Re: [Cdk-user] print MCS as aromatic smarts Nina Jeliazkova
  • Re: [Cdk-user] print MCS as aromatic smarts Egon Willighagen
  • Re: [Cdk-user] print MCS as aromatic smarts Rajarshi Guha
  • Re: [Cdk-user] print MCS as aromatic smarts Rajarshi Guha
  • Re: [Cdk-user] print MCS as aromatic smarts Egon Willighagen
  • Re: [Cdk-user] print MCS as aromatic smarts Rajarshi Guha
  • Re: [Cdk-user] print MCS as aromatic smarts Egon Willighagen
• [Cdk-user] automated addition of atom types? Nick Vandewiele
  • Re: [Cdk-user] automated addition of atom types? Egon Willighagen
• [Cdk-user] LICSS v2.0 kevin.lawson
  • Re: [Cdk-user] LICSS v2.0 Egon Willighagen
• [Cdk-user] jchempaint.renderer.generators VS cdk.renderer.generators Jonty Lawson
  • Re: [Cdk-user] jchempaint.renderer.generators VS cdk.renderer.generators gilleain torrance
• [Cdk-user] support JChemPaint on ChemSpider Egon Willighagen
• Re: [Cdk-user] Cdk-user Digest, Vol 63, Issue 10 Syed Asad Rahman
• Re: [Cdk-user] Cdk-user Digest, Vol 63, Issue 9 Syed Asad Rahman
  • Re: [Cdk-user] Cdk-user Digest, Vol 63, Issue 9 A. Heifets
  • Re: [Cdk-user] Cdk-user Digest, Vol 63, Issue 9 Syed Asad Rahman
  • Re: [Cdk-user] Cdk-user Digest, Vol 63, Issue 9 Syed Asad Rahman
• [Cdk-user] How to get MCS to respect rings? A. Heifets
• [Cdk-user] New KNIME plugin Thorsten Meinl
  • Re: [Cdk-user] New KNIME plugin Egon Willighagen
  • Re: [Cdk-user] New KNIME plugin Stephan Beisken
  • Re: [Cdk-user] New KNIME plugin Egon Willighagen
  • Re: [Cdk-user] New KNIME plugin Thorsten Meinl
  • Re: [Cdk-user] New KNIME plugin Stephan Beisken
  • Re: [Cdk-user] New KNIME plugin Egon Willighagen
• [Cdk-user] Making hydrogen explicit Alex Henderson
  • Re: [Cdk-user] Making hydrogen explicit Egon Willighagen
• [Cdk-user] loosing aromaticity when writing SDF files Rajarshi Guha
  • Re: [Cdk-user] loosing aromaticity when writing SDF files Egon Willighagen
  • Re: [Cdk-user] loosing aromaticity when writing SDF files Rajarshi Guha
  • Re: [Cdk-user] loosing aromaticity when writing SDF files Egon Willighagen
  • Re: [Cdk-user] loosing aromaticity when writing SDF files Rajarshi Guha
  • Re: [Cdk-user] loosing aromaticity when writing SDF files Egon Willighagen
  • Re: [Cdk-user] loosing aromaticity when writing SDF files Rajarshi Guha
  • Re: [Cdk-user] loosing aromaticity when writing SDF files Egon Willighagen
• [Cdk-user] Implicit hydrogens code migration CDK 1.2 to 1.4 Pudney Chris (ext) GBJH
  • Re: [Cdk-user] Implicit hydrogens code migration CDK 1.2 to 1.4 Egon Willighagen

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