cdk-user

Messages by Date

2017/10/30 Re: [Cdk-user] Reg: Editing linear Chain alkane (Heptane) Vinothkumar Mohanakrishnan
2017/10/28 Re: [Cdk-user] Reg: Editing linear Chain alkane (Heptane) John Mayfield
2017/10/25 [Cdk-user] Reg: Editing linear Chain alkane (Heptane) Vinothkumar Mohanakrishnan
2017/10/11 Re: [Cdk-user] It is possible to set timeout in search? John Mayfield
2017/10/11 [Cdk-user] It is possible to set timeout in search? Charo L . Rodríguez
2017/09/26 [Cdk-user] CDK Depict is Moving John Mayfield
2017/09/25 [Cdk-user] initial Java9 observations Egon Willighagen
2017/09/14 [Cdk-user] Request for comment: AtomContainer2 John Mayfield
2017/08/24 [Cdk-user] CDK v2.0 Talk John Mayfield
2017/08/16 [Cdk-user] Last call: Blue Obelisk Dinner at ACS Meeting Washington August 2017 Christoph Steinbeck
2017/08/06 Re: [Cdk-user] ungraceful fail of MDE descriptor for long alkyl chains John Mayfield
2017/08/06 Re: [Cdk-user] ungraceful fail of MDE descriptor for long alkyl chains John Mayfield
2017/08/04 [Cdk-user] ungraceful fail of MDE descriptor for long alkyl chains Andrei Kazakov
2017/08/01 [Cdk-user] Doodle Poll for Blue Obelisk Dinner at ACS Meeting Washington August 2017 Christoph Steinbeck
2017/08/01 Re: [Cdk-user] [BlueObelisk-discuss] Blue Obelisk Dinner in Washington? Noel O'Boyle
2017/08/01 Re: [Cdk-user] Blue Obelisk Dinner in Washington? Rajarshi Guha
2017/08/01 [Cdk-user] Blue Obelisk Dinner in Washington? Christoph Steinbeck
2017/07/25 Re: [Cdk-user] Atom Signatures with stereo-info John Mayfield
2017/07/25 Re: [Cdk-user] Atom Signatures with stereo-info Staffan Arvidsson
2017/07/24 Re: [Cdk-user] Bug in IteratingSDFReader in 2.0 cdk? Staffan Arvidsson
2017/07/24 Re: [Cdk-user] Bug in IteratingSDFReader in 2.0 cdk? John Mayfield
2017/07/24 Re: [Cdk-user] Bug in IteratingSDFReader in 2.0 cdk? John Mayfield
2017/07/24 [Cdk-user] Bug in IteratingSDFReader in 2.0 cdk? Staffan Arvidsson
2017/07/23 Re: [Cdk-user] Atom Signatures with stereo-info Marwin Segler
2017/07/21 Re: [Cdk-user] Atom Signatures with stereo-info John Mayfield
2017/07/21 Re: [Cdk-user] Atom Signatures with stereo-info John Mayfield
2017/07/21 Re: [Cdk-user] Atom Signatures with stereo-info Christoph Steinbeck
2017/07/21 Re: [Cdk-user] Atom Signatures with stereo-info Staffan Arvidsson
2017/07/21 Re: [Cdk-user] Atom Signatures with stereo-info John Mayfield
2017/07/21 Re: [Cdk-user] Atom Signatures with stereo-info Egon Willighagen
2017/07/21 [Cdk-user] Atom Signatures with stereo-info Staffan Arvidsson
2017/07/10 Re: [Cdk-user] Computing the LogD Yannick .Djoumbou
2017/07/10 [Cdk-user] NCDK .NET Port of CDK John Mayfield
2017/07/09 Re: [Cdk-user] Computing the LogD Egon Willighagen
2017/07/09 Re: [Cdk-user] Computing the LogD Yannick .Djoumbou
2017/07/09 Re: [Cdk-user] Computing the LogD David Hall via Cdk-user
2017/07/09 [Cdk-user] Computing the LogD Yannick .Djoumbou
2017/06/28 Re: [Cdk-user] Title line for MDL formats Tim Dudgeon
2017/06/27 [Cdk-user] Open positions Karsten Klein
2017/06/26 Re: [Cdk-user] Title line for MDL formats John Mayfield
2017/06/26 Re: [Cdk-user] Title line for MDL formats John Mayfield
2017/06/26 Re: [Cdk-user] Title line for MDL formats Tim Dudgeon
2017/06/25 Re: [Cdk-user] Title line for MDL formats John Mayfield
2017/06/25 Re: [Cdk-user] Title line for MDL formats John Mayfield
2017/06/24 Re: [Cdk-user] Title line for MDL formats Tim Dudgeon
2017/06/24 Re: [Cdk-user] Title line for MDL formats Egon Willighagen
2017/06/24 [Cdk-user] Title line for MDL formats Tim Dudgeon
2017/06/08 Re: [Cdk-user] CDK - issue with stereochemistry John Mayfield
2017/06/07 Re: [Cdk-user] CDK - issue with stereochemistry Yannick .Djoumbou
2017/06/07 Re: [Cdk-user] CDK - issue with stereochemistry John Mayfield
2017/06/07 Re: [Cdk-user] CDK - issue with stereochemistry John Mayfield
2017/06/07 Re: [Cdk-user] CDK - issue with stereochemistry Yannick .Djoumbou
2017/06/07 Re: [Cdk-user] CDK - issue with stereochemistry John Mayfield
2017/06/07 Re: [Cdk-user] CDK - issue with stereochemistry Yannick .Djoumbou
2017/06/07 Re: [Cdk-user] Third CDK paper is out Thierry Hanser
2017/06/06 [Cdk-user] CDK 2.0 Release John Mayfield
2017/06/06 Re: [Cdk-user] Third CDK paper is out Christoph Steinbeck
2017/06/06 Re: [Cdk-user] Third CDK paper is out Rajarshi Guha
2017/06/06 [Cdk-user] Third CDK paper is out Egon Willighagen
2017/06/06 Re: [Cdk-user] CDK - issue with stereochemistry John Mayfield
2017/06/06 [Cdk-user] CDK - issue with stereochemistry Yannick .Djoumbou
2017/05/23 Re: [Cdk-user] Maven Artifact Overview John Mayfield
2017/05/23 Re: [Cdk-user] Maven Artifact Overview Till Schäfer
2017/05/23 Re: [Cdk-user] Maven Artifact Overview John Mayfield
2017/05/23 [Cdk-user] Maven Artifact Overview Till Schäfer
2017/05/16 [Cdk-user] Reaction depiction and converting a reaction to SMILES format Rajesh C
2017/05/04 Re: [Cdk-user] Strange behaviour of AtomContainer.getConnectedAtomsList() Nikolas Glaser
2017/05/02 [Cdk-user] CDK 1.5.15 John Mayfield
2017/04/28 Re: [Cdk-user] n way-bonds John Mayfield
2017/04/27 Re: [Cdk-user] n way-bonds gilleain torrance
2017/04/27 Re: [Cdk-user] n way-bonds Egon Willighagen
2017/04/27 Re: [Cdk-user] n way-bonds John Mayfield
2017/04/27 Re: [Cdk-user] n way-bonds John Mayfield
2017/04/27 Re: [Cdk-user] n way-bonds Egon Willighagen
2017/04/27 [Cdk-user] n way-bonds John Mayfield
2017/04/26 Re: [Cdk-user] Strange behaviour of AtomContainer.getConnectedAtomsList() Nikolas Glaser
2017/04/26 Re: [Cdk-user] Strange behaviour of AtomContainer.getConnectedAtomsList() John Mayfield
2017/04/26 Re: [Cdk-user] Strange behaviour of AtomContainer.getConnectedAtomsList() John Mayfield
2017/04/26 Re: [Cdk-user] Strange behaviour of AtomContainer.getConnectedAtomsList() John Mayfield
2017/04/26 Re: [Cdk-user] Strange behaviour of AtomContainer.getConnectedAtomsList() Nikolas Glaser
2017/04/24 [Cdk-user] Request for Comment: AtomContainerRef John Mayfield
2017/04/21 Re: [Cdk-user] Draw IAtomContainer with AtomNumbers John Mayfield
2017/04/21 Re: [Cdk-user] Draw IAtomContainer with AtomNumbers Nikolas Glaser
2017/04/21 [Cdk-user] Draw IAtomContainer with AtomNumbers Nikolas Glaser
2017/04/11 Re: [Cdk-user] General Question to method getAtomNumber(IAtom atom) of IAtomContainer Nikolas Glaser
2017/04/07 Re: [Cdk-user] General Question to method getAtomNumber(IAtom atom) of IAtomContainer John Mayfield
2017/04/07 Re: [Cdk-user] General Question to method getAtomNumber(IAtom atom) of IAtomContainer John Mayfield
2017/04/07 [Cdk-user] General Question to method getAtomNumber(IAtom atom) of IAtomContainer Nikolas Glaser
2017/03/30 Re: [Cdk-user] Detect Position of Fragment in complete Molecule John Mayfield
2017/03/30 Re: [Cdk-user] Detect Position of Fragment in complete Molecule Nikolas Glaser
2017/03/30 Re: [Cdk-user] Detect Position of Fragment in complete Molecule Christoph Steinbeck
2017/03/30 [Cdk-user] Detect Position of Fragment in complete Molecule Nikolas Glaser
2017/03/13 Re: [Cdk-user] Questions about the CDK 1.5.14 (JDK 1.8.0_121, maven 3.3.9) and the source code of calculateBCUT.java John Mayfield
2017/03/07 Re: [Cdk-user] Rendering 3D mols Egon Willighagen
2017/03/07 Re: [Cdk-user] Rendering 3D mols Tim Dudgeon
2017/03/07 Re: [Cdk-user] Rendering 3D mols Egon Willighagen
2017/03/07 [Cdk-user] Rendering 3D mols Tim Dudgeon
2017/02/21 [Cdk-user] Reaction subscripts in a Sanpshot and CDK Properties Rajesh C
2017/02/18 Re: [Cdk-user] 'neutralizing' a molecule John Mayfield
2017/02/18 Re: [Cdk-user] 'neutralizing' a molecule Egon Willighagen
2017/02/18 Re: [Cdk-user] 'neutralizing' a molecule John Mayfield
2017/02/17 Re: [Cdk-user] 'neutralizing' a molecule Rajarshi Guha
2017/02/17 Re: [Cdk-user] 'neutralizing' a molecule John Mayfield
2017/02/17 Re: [Cdk-user] 'neutralizing' a molecule Egon Willighagen
2017/02/17 [Cdk-user] 'neutralizing' a molecule Rajarshi Guha
2017/02/13 Re: [Cdk-user] [Cdk-devel] org.openscience.smsd.algorithm.rgraph.CDKSubGraphHandler John Mayfield
2017/02/13 Re: [Cdk-user] Cdk-user Digest, Vol 124, Issue 10 Rajesh C
2017/02/07 Re: [Cdk-user] Writing V3000 format Tim Dudgeon
2017/02/06 Re: [Cdk-user] Writing V3000 format John Mayfield
2017/02/06 [Cdk-user] Writing V3000 format Tim Dudgeon
2017/01/27 Re: [Cdk-user] Cdk-user Digest, Vol 124, Issue 10 Rajesh C
2017/01/27 Re: [Cdk-user] mailing list, issues, and website (was: Your submission to Journal of Cheminformatics - CHIN-D-16-00104) Evelo Chris (BIGCAT)
2017/01/26 [Cdk-user] Storing structure as an image with text elements Rajesh C
2017/01/11 Re: [Cdk-user] MurckoFragmenter infinity loop John Mayfield
2017/01/11 [Cdk-user] MurckoFragmenter infinity loop Nikolas Glaser
2017/01/07 Re: [Cdk-user] Unexpected result with MurckoFragmenter Nikolas Glaser
2017/01/07 Re: [Cdk-user] Unexpected result with MurckoFragmenter Nikolas Glaser
2017/01/06 Re: [Cdk-user] Unexpected result with MurckoFragmenter Rajarshi Guha
2017/01/06 Re: [Cdk-user] Unexpected result with MurckoFragmenter Rajarshi Guha
2017/01/06 Re: [Cdk-user] Unexpected result with MurckoFragmenter Nikolas Glaser
2017/01/06 Re: [Cdk-user] Unexpected result with MurckoFragmenter Nikolas Glaser
2017/01/06 Re: [Cdk-user] Unexpected result with MurckoFragmenter Rajarshi Guha
2017/01/06 [Cdk-user] Unexpected result with MurckoFragmenter Nikolas Glaser
2017/01/05 Re: [Cdk-user] Count fragment in molecule John Mayfield
2017/01/05 Re: [Cdk-user] Count fragment in molecule Nikolas Glaser
2017/01/05 Re: [Cdk-user] Count fragment in molecule John Mayfield
2017/01/05 [Cdk-user] Count fragment in molecule Nikolas Glaser
2017/01/03 Re: [Cdk-user] Free QSAR service powered by the CDK Rajarshi Guha
2017/01/03 Re: [Cdk-user] Free QSAR service powered by the CDK Egon Willighagen
2017/01/03 Re: [Cdk-user] Free QSAR service powered by the CDK Martin Gütlein
2017/01/03 Re: [Cdk-user] Free QSAR service powered by the CDK Rajarshi Guha
2017/01/03 Re: [Cdk-user] Free QSAR service powered by the CDK John M
2017/01/03 Re: [Cdk-user] Free QSAR service powered by the CDK Martin Gütlein
2017/01/03 Re: [Cdk-user] Free QSAR service powered by the CDK John M
2017/01/03 Re: [Cdk-user] Free QSAR service powered by the CDK John M
2017/01/03 [Cdk-user] Free QSAR service powered by the CDK Martin Gütlein
2017/01/03 Re: [Cdk-user] mailing list, issues, and website (was: Your submission to Journal of Cheminformatics - CHIN-D-16-00104) John M
2016/12/30 Re: [Cdk-user] mailing list, issues, and website (was: Your submission to Journal of Cheminformatics - CHIN-D-16-00104) Rajarshi Guha
2016/12/29 [Cdk-user] mailing list, issues, and website (was: Your submission to Journal of Cheminformatics - CHIN-D-16-00104) Egon Willighagen
2016/12/21 Re: [Cdk-user] Get chain between ringsystems Nikolas Glaser
2016/12/21 Re: [Cdk-user] Get chain between ringsystems Christoph Steinbeck
2016/12/20 Re: [Cdk-user] Get chain between ringsystems John M
2016/12/20 [Cdk-user] Get chain between ringsystems Nikolas Glaser
2016/12/20 [Cdk-user] (no subject) Nikolas Glaser
2016/11/26 Re: [Cdk-user] Merge molecules John M
2016/11/26 Re: [Cdk-user] Merge molecules Tim Dudgeon
2016/11/26 Re: [Cdk-user] Merge molecules John M
2016/11/26 Re: [Cdk-user] Merge molecules Tim Dudgeon
2016/11/26 Re: [Cdk-user] Merge molecules John M
2016/11/26 [Cdk-user] Merge molecules Tim Dudgeon
2016/11/24 Re: [Cdk-user] molecule fragments Tim Dudgeon
2016/11/24 Re: [Cdk-user] molecule fragments Tim Dudgeon
2016/11/24 Re: [Cdk-user] molecule fragments John M
2016/11/24 [Cdk-user] molecule fragments Tim Dudgeon
2016/11/22 Re: [Cdk-user] suppress (implicit) hydrogens - but retain those with stereo info John M
2016/11/22 Re: [Cdk-user] suppress (implicit) hydrogens - but retain those with stereo info Dr . Martin Gütlein
2016/11/22 Re: [Cdk-user] suppress (implicit) hydrogens - but retain those with stereo info Martin Gütlein
2016/11/22 [Cdk-user] suppress (implicit) hydrogens - but retain those with stereo info Martin Gütlein
2016/10/12 Re: [Cdk-user] [Cdk-devel] CDK III paper: software using CDK 1.4 or 1.5? Egon Willighagen
2016/10/12 [Cdk-user] CDK v1.5.15 and v2.0-SNAPSHOT Egon Willighagen
2016/10/12 Re: [Cdk-user] CDK 1.5.14 Release Christoph Steinbeck
2016/10/12 [Cdk-user] CDK 1.5.14 Release John M
2016/10/06 Re: [Cdk-user] InChI with \KET and \15T options from JAVA John M
2016/10/05 Re: [Cdk-user] InChI with \KET and \15T options from JAVA John M
2016/10/04 Re: [Cdk-user] InChI with \KET and \15T options from JAVA John M
2016/10/04 [Cdk-user] InChI with \KET and \15T options from JAVA Antoni Valencia
2016/09/29 Re: [Cdk-user] mapping atom numbers for fragments Tim Dudgeon
2016/09/28 [Cdk-user] mapping atom numbers for fragments Tim Dudgeon
2016/09/27 Re: [Cdk-user] Old versions from Maven? Tim Dudgeon
2016/09/26 Re: [Cdk-user] Old versions from Maven? Nina Jeliazkova
2016/09/26 Re: [Cdk-user] Old versions from Maven? John M
2016/09/26 Re: [Cdk-user] Old versions from Maven? John M
2016/09/26 [Cdk-user] Old versions from Maven? Tim Dudgeon
2016/09/13 Re: [Cdk-user] Possible Stereo Chemistry Rendering Bug John M
2016/09/12 [Cdk-user] Possible Stereo Chemistry Rendering Bug Steve Roy
2016/08/23 Re: [Cdk-user] DepictionGenerator - unregistered IGenerator when in jar John M
2016/08/23 Re: [Cdk-user] DepictionGenerator - unregistered IGenerator when in jar John M
2016/08/22 Re: [Cdk-user] DepictionGenerator - unregistered IGenerator when in jar Staffan Arvidsson
2016/08/22 Re: [Cdk-user] DepictionGenerator - unregistered IGenerator when in jar John M
2016/08/22 Re: [Cdk-user] Complex Molecule Rendering John M
2016/08/22 Re: [Cdk-user] DepictionGenerator - unregistered IGenerator when in jar Staffan Arvidsson
2016/08/22 Re: [Cdk-user] DepictionGenerator - unregistered IGenerator when in jar John M
2016/08/22 [Cdk-user] DepictionGenerator - unregistered IGenerator when in jar Staffan Arvidsson
2016/08/20 [Cdk-user] wedge bonds from SMILES? Egon Willighagen
2016/08/18 Re: [Cdk-user] [Cdk-devel] CDK III paper: software using CDK 1.4 or 1.5? jay patel
2016/08/17 Re: [Cdk-user] Project Versioning Emilio Xavier Esposito
2016/08/17 Re: [Cdk-user] Project Versioning Rajarshi Guha
2016/08/17 Re: [Cdk-user] CDK III paper: software using CDK 1.4 or 1.5? Till Schäfer
2016/08/17 Re: [Cdk-user] CDK III paper: software using CDK 1.4 or 1.5? Till Schäfer
2016/08/17 Re: [Cdk-user] Complex Molecule Rendering Egon Willighagen
2016/08/17 [Cdk-user] Complex Molecule Rendering Steve Roy
2016/08/17 Re: [Cdk-user] [Cdk-devel] CDK III paper: software using CDK 1.4 or 1.5? Martin, Todd
2016/08/17 Re: [Cdk-user] Project Versioning Jonathan Cardoso
2016/08/17 [Cdk-user] Project Versioning John M
2016/08/16 Re: [Cdk-user] [Cdk-devel] CDK III paper: software using CDK 1.4 or 1.5? jay patel
2016/08/16 Re: [Cdk-user] CDK III paper: software using CDK 1.4 or 1.5? Sulev Sild
2016/08/13 Re: [Cdk-user] [Cdk-devel] Reaction Agents Egon Willighagen
2016/08/13 Re: [Cdk-user] [Cdk-devel] ICountFingerprint usage question Syed Asad Rahman
2016/08/13 Re: [Cdk-user] ICountFingerprint usage question John M
2016/08/13 Re: [Cdk-user] ICountFingerprint usage question Nina Jeliazkova