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• [Cdk-user] Any way to render an image of salts? Duan Lian
• [Cdk-user] CML reading problem fixed: aromaticity of bonds (CDK 1.1.1) Egon Willighagen
• Re: [Cdk-user] MDLReader and Isotopes Egon Willighagen
  • Re: [Cdk-user] MDLReader and Isotopes Syed Asad Rahman
  • Re: [Cdk-user] MDLReader and Isotopes Egon Willighagen
  • Re: [Cdk-user] MDLReader and Isotopes Rajarshi Guha
  • Re: [Cdk-user] MDLReader and Isotopes Egon Willighagen
  • Re: [Cdk-user] MDLReader and Isotopes Syed Asad Rahman
  • Re: [Cdk-user] MDLReader and Isotopes Egon Willighagen
• [Cdk-user] AtomContainerManipulator and percieveAtomTypesAndConfigureAtoms Syed Asad Rahman
  • Re: [Cdk-user] AtomContainerManipulator and percieveAtomTypesAndConfigureAtoms Egon Willighagen
  • Re: [Cdk-user] AtomContainerManipulator and percieveAtomTypesAndConfigureAtoms Syed Asad Rahman
• [Cdk-user] Fwd: [CHMINF-L] Cheminformatics education Rajarshi Guha
• [Cdk-user] ExtendedFingerprinter changes the input molecule Mark Rijnbeek
  • Re: [Cdk-user] ExtendedFingerprinter changes the input molecule Egon Willighagen
  • Re: [Cdk-user] ExtendedFingerprinter changes the input molecule Mark Rijnbeek
  • Re: [Cdk-user] ExtendedFingerprinter changes the input molecule Rajarshi Guha
  • Re: [Cdk-user] ExtendedFingerprinter changes the input molecule Christoph Steinbeck
  • Re: [Cdk-user] ExtendedFingerprinter changes the input molecule Rajarshi Guha
  • Re: [Cdk-user] ExtendedFingerprinter changes the input molecule Christoph Steinbeck
  • Re: [Cdk-user] ExtendedFingerprinter changes the input molecule Rajarshi Guha
• [Cdk-user] wired signs in 2d coordinates of SDF Markus Hartenfeller
  • Re: [Cdk-user] wired signs in 2d coordinates of SDF Ola Spjuth
• [Cdk-user] spam in the CDK Wiki Angel Herráez
• [Cdk-user] question as to installation of taverna yjzhang
  • Re: [Cdk-user] question as to installation of taverna Thomas Kuhn
  • Re: [Cdk-user] question as to installation of taverna Egon Willighagen
• [Cdk-user] Possible bug parsing smiles Wiraj Bibile
  • Re: [Cdk-user] Possible bug parsing smiles Egon Willighagen
  • Re: [Cdk-user] Possible bug parsing smiles Rajarshi Guha
• [Cdk-user] Call for registration: 20 seats left for German Conference on Chemoinformatics in Goslar Christoph Steinbeck
• [Cdk-user] breaking the 10k unit tests barrier... (or: CDK 1.2.x status report) Egon Willighagen
  • Re: [Cdk-user] breaking the 10k unit tests barrier... (or: CDK 1.2.x status report) Rajarshi Guha
  • Re: [Cdk-user] breaking the 10k unit tests barrier... (or: CDK 1.2.x status report) Rajarshi Guha
  • Re: [Cdk-user] breaking the 10k unit tests barrier... (or: CDK 1.2.x status report) Egon Willighagen
• [Cdk-user] isotopic masses Rajarshi Guha
  • Re: [Cdk-user] isotopic masses Miguel Rojas Cherto
  • Re: [Cdk-user] isotopic masses Rajarshi Guha
• [Cdk-user] using isotopic masses Rajarshi Guha
• [Cdk-user] Please help moving the Wiki one last time Christoph Steinbeck
  • Re: [Cdk-user] [Cdk-devel] Please help moving the Wiki one last time Egon Willighagen
  • Re: [Cdk-user] [Cdk-devel] Please help moving the Wiki one last time Egon Willighagen
• Re: [Cdk-user] difference between cdk files Egon Willighagen
• [Cdk-user] Atom typing using the cdk and time evaluation of molecular descriptor calculation Maren Reining
  • Re: [Cdk-user] Atom typing using the cdk and time evaluation of molecular descriptor calculation Rajarshi Guha
• [Cdk-user] Nice example of CDK usage Rajarshi Guha
  • Re: [Cdk-user] Nice example of CDK usage Rajarshi Guha
  • Re: [Cdk-user] Nice example of CDK usage Christoph Steinbeck
• [Cdk-user] Status of JChemPaint Thorsten Meinl
  • Re: [Cdk-user] Status of JChemPaint Egon Willighagen
• [Cdk-user] Fwd: CDK based toxicity estimation software Egon Willighagen
• [Cdk-user] CDK-Taverna release of 0.5.1 Thomas Kuhn
• [Cdk-user] ChemClip: Chemical warnings in ChemDraw ChemClip on Chemraw
  • Re: [Cdk-user] ChemClip: Chemical warnings in ChemDraw Egon Willighagen
• [Cdk-user] some questions about CDK
  • Re: [Cdk-user] some questions about CDK Rajarshi Guha
  • Re: [Cdk-user] some questions about CDK Rajarshi Guha
• [Cdk-user] KNIME/CDK calculations: problems with logP and TPSA Christian Grunwald
  • Re: [Cdk-user] KNIME/CDK calculations: problems with logP and TPSA Christoph Steinbeck
  • Re: [Cdk-user] KNIME/CDK calculations: problems with logP and TPSA Egon Willighagen
  • [Cdk-user] Antwort: Re: KNIME/CDK calculations: problems with logP and TPSA Christian Grunwald
  • [Cdk-user] Antwort: Re: KNIME/CDK calculations: problems with logP and TPSA Christian Grunwald
  • Re: [Cdk-user] Antwort: Re: KNIME/CDK calculations: problems with logP and TPSA Egon Willighagen
  • [Cdk-user] Antwort: Re: Antwort: Re: KNIME/CDK calculations: problems with logP and TPSA Christian Grunwald
  • Re: [Cdk-user] Antwort: Re: Antwort: Re: KNIME/CDK calculations: problems with logP and TPSA Thorsten Meinl
  • Re: [Cdk-user] Antwort: Re: Antwort: Re: KNIME/CDK calculations: problems with logP and TPSA Christoph Steinbeck
  • [Cdk-user] Antwort: Re: Antwort: Re: Antwort: Re: KNIME/CDK calculations: problems with logP and TPSA Christian Grunwald
  • Re: [Cdk-user] KNIME/CDK calculations: problems with logP and TPSA Thorsten Meinl
  • [Cdk-user] Antwort: Re: KNIME/CDK calculations: problems with logP and TPSA Christian Grunwald
  • Re: [Cdk-user] Antwort: Re: KNIME/CDK calculations: problems with logP and TPSA Rajarshi Guha
  • Re: [Cdk-user] KNIME/CDK calculations: problems with logP and TPSA Thorsten Meinl
  • Re: [Cdk-user] KNIME/CDK calculations: problems with logP and TPSA Stefan Kuhn
• [Cdk-user] IRingSet interface question Bala B K
  • Re: [Cdk-user] IRingSet interface question Rajarshi Guha
• [Cdk-user] Using the CDK from Python with Cinfony Noel O'Boyle
  • Re: [Cdk-user] Using the CDK from Python with Cinfony Egon Willighagen
  • Re: [Cdk-user] Using the CDK from Python with Cinfony Noel O'Boyle
• [Cdk-user] lost doublebonds Giangianco
• [Cdk-user] Fingerprint structure? Nicholas FitzGerald
  • Re: [Cdk-user] Fingerprint structure? Rajarshi Guha
• [Cdk-user] descriptor summary on nightly Rajarshi Guha
• [Cdk-user] Trying to use Fileconvertor.java Stratos Keranidis
  • Re: [Cdk-user] Trying to use Fileconvertor.java Rajarshi Guha
• [Cdk-user] an interesting use of the CDK Rajarshi Guha
  • Re: [Cdk-user] an interesting use of the CDK Egon Willighagen
• [Cdk-user] partial charges Rajarshi Guha
  • Re: [Cdk-user] partial charges Miguel Rojas Cherto
  • Re: [Cdk-user] partial charges Rajarshi Guha
  • Re: [Cdk-user] partial charges Rajarshi Guha
  • Re: [Cdk-user] partial charges Miguel Rojas Cherto
  • Re: [Cdk-user] partial charges Rajarshi Guha
  • Re: [Cdk-user] partial charges Miguel Rojas Cherto
  • Re: [Cdk-user] partial charges Rajarshi Guha
  • Re: [Cdk-user] partial charges Rajarshi Guha
• [Cdk-user] SmilesGenerator question Bala B K
  • Re: [Cdk-user] SmilesGenerator question Stefan Kuhn
  • Re: [Cdk-user] SmilesGenerator question Bala B K
  • Re: [Cdk-user] SmilesGenerator question Rajarshi Guha
  • Re: [Cdk-user] SmilesGenerator question Bala B K
  • Re: [Cdk-user] SmilesGenerator question Rajarshi Guha
  • Re: [Cdk-user] SmilesGenerator question Bala B K
• [Cdk-user] dipole calculation? Egon Willighagen
  • Re: [Cdk-user] dipole calculation? Rajarshi Guha
• [Cdk-user] Removal of the Deterministic Structure Generator code Egon Willighagen
• [Cdk-user] REPLY: Trying to convert pdb file to sdf file format Uweb.gr - Site Creation and Hosting
• [Cdk-user] Trying to convert pdb file to sdf file format Uweb.gr - Site Creation and Hosting
  • Re: [Cdk-user] Trying to convert pdb file to sdf file format Egon Willighagen
  • [Cdk-user] Trying to convert pdb file to sdf file format U|web
• [Cdk-user] detection of stereocenters Rajarshi Guha
  • Re: [Cdk-user] detection of stereocenters Stefan Kuhn
  • Re: [Cdk-user] detection of stereocenters Christoph Steinbeck
  • Re: [Cdk-user] detection of stereocenters Rajarshi Guha
  • Re: [Cdk-user] detection of stereocenters Christoph Steinbeck
• [Cdk-user] problem with loading molfile in jcp applet Douglas O'Neal
  • Re: [Cdk-user] problem with loading molfile in jcp applet Stefan Kuhn
  • Re: [Cdk-user] problem with loading molfile in jcp applet Egon Willighagen
• [Cdk-user] updates to the pharmacophore code Rajarshi Guha
  • [Cdk-user] Image export demo Mark Southern
  • Re: [Cdk-user] Image export demo Christoph Steinbeck
  • Re: [Cdk-user] Image export demo Bala B K
  • Re: [Cdk-user] Image export demo Duan Lian
  • Re: [Cdk-user] Image export demo Mark Southern
  • Re: [Cdk-user] Image export demo Egon Willighagen
  • Re: [Cdk-user] Image export demo Mark Southern
• [Cdk-user] error reading mol file Bala B K
  • [Cdk-user] How to remove hydrogens from a molecule? Mark Southern
  • Re: [Cdk-user] How to remove hydrogens from a molecule? Miguel Rojas Cherto
  • [Cdk-user] generating a SMILES from a structural formula Robert Stones
  • Re: [Cdk-user] generating a SMILES from a structural formula Egon Willighagen
  • Re: [Cdk-user] generating a SMILES from a structural formula Miguel Rojas Cherto
• [Cdk-user] CDK-Taverna Version 0.5.0 release Thomas Kuhn
• [Cdk-user] Problems with calculating descriptors Nicholas FitzGerald
  • Re: [Cdk-user] Problems with calculating descriptors Noel O'Boyle
  • Re: [Cdk-user] Problems with calculating descriptors Egon Willighagen
  • Re: [Cdk-user] Problems with calculating descriptors Nicholas FitzGerald
  • Re: [Cdk-user] Problems with calculating descriptors Egon Willighagen
• [Cdk-user] Descriptor calculation error Nicholas FitzGerald
• [Cdk-user] Descriptor name "TPSA" used twice Nicholas FitzGerald
  • Re: [Cdk-user] Descriptor name "TPSA" used twice Egon Willighagen
  • Re: [Cdk-user] Descriptor name "TPSA" used twice Nicholas FitzGerald
  • Re: [Cdk-user] Descriptor name "TPSA" used twice Rajarshi Guha
  • Re: [Cdk-user] Descriptor name "TPSA" used twice Rajarshi Guha
• Re: [Cdk-user] [Cdk-devel] Electrotopological State Index - Any open implementation? Egon Willighagen
  • Re: [Cdk-user] [Cdk-devel] Electrotopological State Index - Any open implementation? Noel O'Boyle
  • Re: [Cdk-user] [Cdk-devel] Electrotopological State Index - Any open implementation? Rajarshi Guha
  • Re: [Cdk-user] [Cdk-devel] Electrotopological State Index - Any open implementation? Egon Willighagen
  • Re: [Cdk-user] [Cdk-devel] Electrotopological State Index - Any open implementation? Rajarshi Guha
• [Cdk-user] Yaziz Aziz t’a envoyé une deman de d’ami de hi5 Yaziz Aziz
• [Cdk-user] DescriptorEngine help/bug? Nicholas FitzGerald
  • Re: [Cdk-user] DescriptorEngine help/bug? Rajarshi Guha
  • Re: [Cdk-user] DescriptorEngine help/bug? Nina Jeliazkova
  • Re: [Cdk-user] DescriptorEngine help/bug? Rajarshi Guha
  • Re: [Cdk-user] DescriptorEngine help/bug? Nina Jeliazkova
  • Re: [Cdk-user] DescriptorEngine help/bug? Egon Willighagen
  • Re: [Cdk-user] DescriptorEngine help/bug? Rajarshi Guha
  • Re: [Cdk-user] DescriptorEngine help/bug? Nina Jeliazkova
  • Re: [Cdk-user] DescriptorEngine help/bug? Nicholas FitzGerald
  • Re: [Cdk-user] DescriptorEngine help/bug? Rajarshi Guha
  • Re: [Cdk-user] DescriptorEngine help/bug? Rajarshi Guha
  • Re: [Cdk-user] DescriptorEngine help/bug? Nina Jeliazkova
  • Re: [Cdk-user] DescriptorEngine help/bug? Ola Spjuth
  • Re: [Cdk-user] DescriptorEngine help/bug? Rajarshi Guha
  • Re: [Cdk-user] DescriptorEngine help/bug? Egon Willighagen
  • Re: [Cdk-user] DescriptorEngine help/bug? Nina Jeliazkova
  • Re: [Cdk-user] DescriptorEngine help/bug? Egon Willighagen
  • Re: [Cdk-user] DescriptorEngine help/bug? Nina Jeliazkova
  • Re: [Cdk-user] DescriptorEngine help/bug? Egon Willighagen
  • Re: [Cdk-user] DescriptorEngine help/bug? Egon Willighagen
• [Cdk-user] Stereochemistry across double bonds Noel O'Boyle
• [Cdk-user] cinfony all-in-one bundle Noel O'Boyle
  • Re: [Cdk-user] cinfony all-in-one bundle Egon Willighagen
  • Re: [Cdk-user] cinfony all-in-one bundle Christoph Steinbeck
• [Cdk-user] get mol formular from atom container Rajarshi Guha
  • Re: [Cdk-user] get mol formular from atom container Noel O'Boyle
  • Re: [Cdk-user] get mol formular from atom container Miguel Rojas Cherto
• [Cdk-user] depicting stereochemistry Rajarshi Guha
  • Re: [Cdk-user] depicting stereochemistry Egon Willighagen
  • Re: [Cdk-user] depicting stereochemistry Rajarshi Guha
  • Re: [Cdk-user] depicting stereochemistry Stefan Kuhn
  • Re: [Cdk-user] depicting stereochemistry Rajarshi Guha
  • Re: [Cdk-user] depicting stereochemistry Noel O'Boyle
• Re: [Cdk-user] Is class EStateAtomTypeMatcher implemented Aromatic EstateAtomTypes? (Rajarshi Guha) yuandao chen
• [Cdk-user] Is class EStateAtomTypeMatcher implemented Aromatic EstateAtomTypes? yuandao chen
  • Re: [Cdk-user] Is class EStateAtomTypeMatcher implemented Aromatic EstateAtomTypes? Egon Willighagen
  • Re: [Cdk-user] Is class EStateAtomTypeMatcher implemented Aromatic EstateAtomTypes? Rajarshi Guha
  • Re: [Cdk-user] Is class EStateAtomTypeMatcher implemented Aromatic EstateAtomTypes? yuandao chen
• [Cdk-user] Questions about IChemObject and XYZReader demigodntu
  • Re: [Cdk-user] Questions about IChemObject and XYZReader Rajarshi Guha
  • Re: [Cdk-user] Questions about IChemObject and XYZReader Egon Willighagen
  • Re: [Cdk-user] Questions about IChemObject and XYZReader demigodntu
• [Cdk-user] Can one descriptor calculation affect another? Noel O'Boyle
  • Re: [Cdk-user] Can one descriptor calculation affect another? Egon Willighagen
  • Re: [Cdk-user] Can one descriptor calculation affect another? Rajarshi Guha
  • Re: [Cdk-user] Can one descriptor calculation affect another? Noel O'Boyle
  • Re: [Cdk-user] Can one descriptor calculation affect another? Rajarshi Guha
  • Re: [Cdk-user] Can one descriptor calculation affect another? Noel O'Boyle
  • Re: [Cdk-user] Can one descriptor calculation affect another? Rajarshi Guha
• [Cdk-user] Geometry optimization Noel O'Boyle
  • Re: [Cdk-user] Geometry optimization Rajarshi Guha
  • Re: [Cdk-user] Geometry optimization Egon Willighagen

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