cdk-user  

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• • Re: [Cdk-user] circular fingerprints Rajarshi Guha
  • Re: [Cdk-user] circular fingerprints John May
  • Re: [Cdk-user] circular fingerprints Nina Jeliazkova
• [Cdk-user] Storing IAtomContainers in a Database lochana menikarachchi
  • Re: [Cdk-user] Storing IAtomContainers in a Database Egon Willighagen
  • Re: [Cdk-user] Storing IAtomContainers in a Database Joos Kiener
  • Re: [Cdk-user] Storing IAtomContainers in a Database Nina Jeliazkova
  • Re: [Cdk-user] Storing IAtomContainers in a Database Joos Kiener
  • Re: [Cdk-user] Storing IAtomContainers in a Database Nina Jeliazkova
• [Cdk-user] Charge and Stereo Columns in SD Files lochana menikarachchi
  • Re: [Cdk-user] Charge and Stereo Columns in SD Files John May
  • Re: [Cdk-user] Charge and Stereo Columns in SD Files lochana menikarachchi
  • Re: [Cdk-user] Charge and Stereo Columns in SD Files Egon Willighagen
  • Re: [Cdk-user] Charge and Stereo Columns in SD Files John May
  • Re: [Cdk-user] Charge and Stereo Columns in SD Files lochana menikarachchi
• [Cdk-user] Reading large SD Files lochana menikarachchi
  • Re: [Cdk-user] Reading large SD Files Egon Willighagen
  • Re: [Cdk-user] Reading large SD Files Egon Willighagen
  • Re: [Cdk-user] Reading large SD Files Andrew Dalke
  • Re: [Cdk-user] Reading large SD Files Nina Jeliazkova
  • Re: [Cdk-user] Reading large SD Files Joos Kiener
  • Re: [Cdk-user] Reading large SD Files John May
  • [Cdk-user] Reading large SD Files lochana menikarachchi
  • Re: [Cdk-user] Reading large SD Files Nina Jeliazkova
  • Re: [Cdk-user] Reading large SD Files Nina Jeliazkova
  • Re: [Cdk-user] Reading large SD Files Joos Kiener
  • Re: [Cdk-user] Reading large SD Files lochana menikarachchi
  • Re: [Cdk-user] Reading large SD Files Joos Kiener
  • Re: [Cdk-user] Reading large SD Files Nina Jeliazkova
  • Re: [Cdk-user] Reading large SD Files Joos Kiener
  • Re: [Cdk-user] Reading large SD Files Nina Jeliazkova
  • Re: [Cdk-user] Reading large SD Files Joos Kiener
• [Cdk-user] renumbering of atoms according to inchi canonicalization scheme? Nick Vandewiele
  • Re: [Cdk-user] renumbering of atoms according to inchi canonicalization scheme? gilleain torrance
  • Re: [Cdk-user] renumbering of atoms according to inchi canonicalization scheme? Nick Vandewiele
  • Re: [Cdk-user] renumbering of atoms according to inchi canonicalization scheme? Nick Vandewiele
  • Re: [Cdk-user] renumbering of atoms according to inchi canonicalization scheme? gilleain torrance
• [Cdk-user] loss of atom reference in AtomParity after IAtomContainer cloning? Nick Vandewiele
  • Re: [Cdk-user] loss of atom reference in AtomParity after IAtomContainer cloning? John May
• [Cdk-user] use of protected class org.openscience.cdk.geometry.cip.LigancyFourChirality Nick Vandewiele
  • Re: [Cdk-user] use of protected class org.openscience.cdk.geometry.cip.LigancyFourChirality Nick Vandewiele
  • Re: [Cdk-user] use of protected class org.openscience.cdk.geometry.cip.LigancyFourChirality John May
• [Cdk-user] descriptors for multi-compound molecules Martin Guetlein
  • Re: [Cdk-user] descriptors for multi-compound molecules Rajarshi Guha
  • Re: [Cdk-user] descriptors for multi-compound molecules Martin Guetlein
  • Re: [Cdk-user] descriptors for multi-compound molecules Rajarshi Guha
  • Re: [Cdk-user] descriptors for multi-compound molecules Nina Jeliazkova
  • Re: [Cdk-user] descriptors for multi-compound molecules Egon Willighagen
  • Re: [Cdk-user] descriptors for multi-compound molecules Martin Guetlein
  • Re: [Cdk-user] descriptors for multi-compound molecules John May
  • Re: [Cdk-user] descriptors for multi-compound molecules Martin Guetlein
  • Re: [Cdk-user] descriptors for multi-compound molecules Rajarshi Guha
• [Cdk-user] stereoisomer generation - identifying physically impossible, strained stereoisomers Nick Vandewiele
  • Re: [Cdk-user] stereoisomer generation - identifying physically impossible, strained stereoisomers John May
  • Re: [Cdk-user] stereoisomer generation - identifying physically impossible, strained stereoisomers Nick Vandewiele
  • Re: [Cdk-user] stereoisomer generation - identifying physically impossible, strained stereoisomers John May
• [Cdk-user] Opinion Needed - Storing Tetrahedral Centres John May
• [Cdk-user] Kekulé form of Structure John May
  • Re: [Cdk-user] [Cdk-devel] Kekulé form of Structure Nina Jeliazkova
• [Cdk-user] release CDK 1.4.19 Egon Willighagen
• [Cdk-user] CDK 1.5.3 Released (development) John May
  • Re: [Cdk-user] [Cdk-devel] CDK 1.5.3 Released (development) Egon Willighagen
• [Cdk-user] Fwd: ant dist-large after adding custom classes to cdk? John May
• [Cdk-user] ant dist-large after adding custom classes to cdk? Nick Vandewiele
  • Re: [Cdk-user] ant dist-large after adding custom classes to cdk? Joos Kiener
  • Re: [Cdk-user] ant dist-large after adding custom classes to cdk? Nick Vandewiele
  • Re: [Cdk-user] ant dist-large after adding custom classes to cdk? Nick Vandewiele
• [Cdk-user] Rendering 2D Structures from SMILES, Highlighting Specific Atoms Aaron Germuth
  • Re: [Cdk-user] Rendering 2D Structures from SMILES, Highlighting Specific Atoms John May
• [Cdk-user] Stereochemistry Input / Output, kind of lost. Joos Kiener
  • Re: [Cdk-user] Stereochemistry Input / Output, kind of lost. John May
• [Cdk-user] CDK for toxicology? Egon Willighagen
  • Re: [Cdk-user] CDK for toxicology? nlskrg
  • Re: [Cdk-user] CDK for toxicology? Egon Willighagen
  • Re: [Cdk-user] CDK for toxicology? Egon Willighagen
• [Cdk-user] Stable API Documentation John May
  • Re: [Cdk-user] [Cdk-devel] Stable API Documentation Egon Willighagen
• [Cdk-user] How many atoms of quinine belong to two rings? John May
  • Re: [Cdk-user] [Cdk-devel] How many atoms of quinine belong to two rings? Egon Willighagen
• [Cdk-user] CDK Hangout in 2 mins John May
• [Cdk-user] SdfWriter: write Molecule Name (title) but exclude as property Joos Kiener
  • Re: [Cdk-user] SdfWriter: write Molecule Name (title) but exclude as property John May
• [Cdk-user] SMILESGenerator creates invalid smiles for charged molecule ZINC58167940 Joos Kiener
  • Re: [Cdk-user] SMILESGenerator creates invalid smiles for charged molecule ZINC58167940 Egon Willighagen
  • Re: [Cdk-user] SMILESGenerator creates invalid smiles for charged molecule ZINC58167940 Joos Kiener
• [Cdk-user] CDK Hangout 31/05 @ 15:00 GMT (16:00 CET) John May
• Re: [Cdk-user] Cdk-user Digest, Vol 82, Issue 1 Syed Asad Rahman
• [Cdk-user] fingerprints generated differently for same molecules using different methods - smileparser and reading the sdf file using IteratingMDLReader Gauri S
  • [Cdk-user] fingerprints generated differently for same molecules using different methods - smileparser and reading the sdf file using IteratingMDLReader Gauri S
  • Re: [Cdk-user] fingerprints generated differently for same molecules using different methods - smileparser and reading the sdf file using IteratingMDLReader John May
  • Re: [Cdk-user] fingerprints generated differently for same molecules using different methods - smileparser and reading the sdf file using IteratingMDLReader Nina Jeliazkova
  • Re: [Cdk-user] fingerprints generated differently for same molecules using different methods - smileparser and reading the sdf file using IteratingMDLReader John May
  • Re: [Cdk-user] fingerprints generated differently for same molecules using different methods - smileparser and reading the sdf file using IteratingMDLReader Nina Jeliazkova
  • Re: [Cdk-user] fingerprints generated differently for same molecules using different methods - smileparser and reading the sdf file using IteratingMDLReader Gauri S
  • Re: [Cdk-user] fingerprints generated differently for same molecules using different methods - smileparser and reading the sdf file using IteratingMDLReader John May
  • Re: [Cdk-user] fingerprints generated differently for same molecules using different methods - smileparser and reading the sdf file using IteratingMDLReader Gauri S
  • Re: [Cdk-user] fingerprints generated differently for same molecules using different methods - smileparser and reading the sdf file using IteratingMDLReader John May
  • Re: [Cdk-user] fingerprints generated differently for same molecules using different methods - smileparser and reading the sdf file using IteratingMDLReader Gauri S
  • Re: [Cdk-user] fingerprints generated differently for same molecules using different methods - smileparser and reading the sdf file using IteratingMDLReader John May
  • Re: [Cdk-user] fingerprints generated differently for same molecules using different methods - smileparser and reading the sdf file using IteratingMDLReader John May
  • Re: [Cdk-user] fingerprints generated differently for same molecules using different methods - smileparser and reading the sdf file using IteratingMDLReader John May
  • Re: [Cdk-user] fingerprints generated differently for same molecules using different methods - smileparser and reading the sdf file using IteratingMDLReader Gauri S
• [Cdk-user] getting started S.L. Chan
  • Re: [Cdk-user] getting started John May
• [Cdk-user] molecule names in smileswriter Patrik Rydberg
  • Re: [Cdk-user] molecule names in smileswriter John May
  • Re: [Cdk-user] molecule names in smileswriter Patrik Rydberg
• [Cdk-user] force fields S.L. Chan
  • Re: [Cdk-user] force fields Christoph Steinbeck
• Re: [Cdk-user] CML wedge bond info reading regression? John May
  • Re: [Cdk-user] CML wedge bond info reading regression? Egon Willighagen
• [Cdk-user] FW: 3/15/2013 8:45:44 AM Ed Barker
• [Cdk-user] problems in the use of the signature class Patrik Rydberg
  • Re: [Cdk-user] problems in the use of the signature class John May
  • Re: [Cdk-user] problems in the use of the signature class Patrik Rydberg
  • Re: [Cdk-user] problems in the use of the signature class gilleain torrance
• [Cdk-user] framework for creating chemical database applications Joos Kiener
  • Re: [Cdk-user] framework for creating chemical database applications Rajarshi Guha
  • Re: [Cdk-user] framework for creating chemical database applications John May
  • Re: [Cdk-user] framework for creating chemical database applications Rajarshi Guha
  • Re: [Cdk-user] framework for creating chemical database applications Joos Kiener
• [Cdk-user] CDK hangout (postponed) Egon Willighagen
• [Cdk-user] SmileParser fails with Oliver Karch
  • Re: [Cdk-user] SmileParser fails with John May
  • Re: [Cdk-user] SmileParser fails with Oliver Karch
  • Re: [Cdk-user] SmileParser fails with Egon Willighagen
• [Cdk-user] JavaDoc on Nightly Egon Willighagen
• [Cdk-user] Problems with jni-inchi on MacOSX Scooter Morris
  • Re: [Cdk-user] Problems with jni-inchi on MacOSX John May
  • Re: [Cdk-user] Problems with jni-inchi on MacOSX Scooter Morris
  • Re: [Cdk-user] Problems with jni-inchi on MacOSX Scooter Morris
  • Re: [Cdk-user] Problems with jni-inchi on MacOSX John May
  • Re: [Cdk-user] Problems with jni-inchi on MacOSX Scooter Morris
  • Re: [Cdk-user] Problems with jni-inchi on MacOSX Egon Willighagen
  • Re: [Cdk-user] Problems with jni-inchi on MacOSX Ola Spjuth
  • Re: [Cdk-user] Problems with jni-inchi on MacOSX John May
• [Cdk-user] a few fixes for cdk-1.4.x Egon Willighagen
• [Cdk-user] Minutes of the CDK Hangout yesterday Egon Willighagen
• [Cdk-user] strange exception while generating SMILES Alberto Manganaro
  • Re: [Cdk-user] strange exception while generating SMILES Nina Jeliazkova
  • Re: [Cdk-user] strange exception while generating SMILES John May
  • Re: [Cdk-user] strange exception while generating SMILES John May
  • Re: [Cdk-user] strange exception while generating SMILES Alberto Manganaro
  • Re: [Cdk-user] strange exception while generating SMILES Alberto Manganaro
  • Re: [Cdk-user] strange exception while generating SMILES Alberto Manganaro
  • Re: [Cdk-user] strange exception while generating SMILES Nina Jeliazkova
• [Cdk-user] [RFC]: AtomContainer copy constructor usability John May
• [Cdk-user] Interpreting output frmo SMOG using CDK C Anthony Lewis
  • Re: [Cdk-user] Interpreting output frmo SMOG using CDK gilleain torrance
  • Re: [Cdk-user] Interpreting output frmo SMOG using CDK C Anthony Lewis
  • Re: [Cdk-user] Interpreting output frmo SMOG using CDK gilleain torrance
• [Cdk-user] layout disconnected structures in 1 AtomContainer Joos Kiener
  • Re: [Cdk-user] layout disconnected structures in 1 AtomContainer Egon Willighagen
  • Re: [Cdk-user] layout disconnected structures in 1 AtomContainer Nina Jeliazkova
  • Re: [Cdk-user] layout disconnected structures in 1 AtomContainer ralf
  • Re: [Cdk-user] layout disconnected structures in 1 AtomContainer Egon Willighagen
  • [Cdk-user] FYI: layout disconnected structures in 1 AtomContainer ralf
  • Re: [Cdk-user] [Cdk-devel] FYI: layout disconnected structures in 1 AtomContainer Nina Jeliazkova
  • Re: [Cdk-user] [Cdk-devel] FYI: layout disconnected structures in 1 AtomContainer ralf
  • Re: [Cdk-user] [Cdk-devel] FYI: layout disconnected structures in 1 AtomContainer ralf
  • Re: [Cdk-user] [Cdk-devel] FYI: layout disconnected structures in 1 AtomContainer ralf
  • Re: [Cdk-user] [Cdk-devel] FYI: layout disconnected structures in 1 AtomContainer Nina Jeliazkova
• Re: [Cdk-user] regarding CDK installation Egon Willighagen
• [Cdk-user] Getting indivdual unconnected structures from AtomContainer (sdf) Thomas Strunz
  • Re: [Cdk-user] Getting indivdual unconnected structures from AtomContainer (sdf) Egon Willighagen
• [Cdk-user] Molecule Fragmentation J Birch
  • Re: [Cdk-user] Molecule Fragmentation Rajarshi Guha
• [Cdk-user] SMARTS Output format J Birch
  • Re: [Cdk-user] SMARTS Output format Rajarshi Guha
  • Re: [Cdk-user] SMARTS Output format J Birch
  • Re: [Cdk-user] SMARTS Output format Nina Jeliazkova
  • Re: [Cdk-user] SMARTS Output format Rajarshi Guha
  • Re: [Cdk-user] SMARTS Output format J Birch
  • Re: [Cdk-user] SMARTS Output format J Birch
  • Re: [Cdk-user] SMARTS Output format Nina Jeliazkova
• [Cdk-user] I'm really busy and on holiday ... where to report patches Egon Willighagen
• [Cdk-user] string representation of a SignatureFingerprint Rajarshi Guha
  • Re: [Cdk-user] string representation of a SignatureFingerprint Jonathan Alvarsson
• [Cdk-user] generate coordinates with wedged bonds Dorothee Geppert
  • Re: [Cdk-user] generate coordinates with wedged bonds ralf
• [Cdk-user] Using the InChIGenerator Rianne Fijten
  • Re: [Cdk-user] Using the InChIGenerator Egon Willighagen
• [Cdk-user] Custom Fingerprint lochana menikarachchi
  • Re: [Cdk-user] Custom Fingerprint Jonathan Alvarsson
  • Re: [Cdk-user] Custom Fingerprint Egon Willighagen
• [Cdk-user] REMINDER: time slot for monthly meetings (was: Summary of the first online (developers) CDK meeting) Egon Willighagen
  • Re: [Cdk-user] REMINDER: time slot for monthly meetings (was: Summary of the first online (developers) CDK meeting) Egon Willighagen
• [Cdk-user] Intro into Nightly: computer-aided code evaluation Egon Willighagen
• [Cdk-user] [discuss] GeometryTools.has2DCoordinates(IAtomContainer) John May
  • Re: [Cdk-user] [Cdk-devel] [discuss] GeometryTools.has2DCoordinates(IAtomContainer) Rajarshi Guha
  • Re: [Cdk-user] [Cdk-devel] [discuss] GeometryTools.has2DCoordinates(IAtomContainer) Egon Willighagen
• [Cdk-user] Summary of the first online (developers) CDK meeting Egon Willighagen
  • Re: [Cdk-user] Summary of the first online (developers) CDK meeting Egon Willighagen
• [Cdk-user] chiral SMILES lochana menikarachchi
  • Re: [Cdk-user] chiral SMILES Egon Willighagen
• Re: [Cdk-user] ALOGP Descriptor Nina Jeliazkova
  • Re: [Cdk-user] ALOGP Descriptor kevin.lawson
  • Re: [Cdk-user] ALOGP Descriptor Nina Jeliazkova
  • Re: [Cdk-user] ALOGP Descriptor Egon Willighagen
  • Re: [Cdk-user] ALOGP descriptor Rajarshi Guha

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