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Re: [Cdk-user] Atom Signatures with stereo-info
Christoph Steinbeck
Re: [Cdk-user] Atom Signatures with stereo-info
John Mayfield
Re: [Cdk-user] Atom Signatures with stereo-info
John Mayfield
Re: [Cdk-user] Atom Signatures with stereo-info
Staffan Arvidsson
Re: [Cdk-user] Atom Signatures with stereo-info
John Mayfield
Re: [Cdk-user] Atom Signatures with stereo-info
Marwin Segler
[Cdk-user] NCDK .NET Port of CDK
John Mayfield
[Cdk-user] Computing the LogD
Yannick .Djoumbou
Re: [Cdk-user] Computing the LogD
David Hall via Cdk-user
Re: [Cdk-user] Computing the LogD
Yannick .Djoumbou
Re: [Cdk-user] Computing the LogD
Egon Willighagen
Re: [Cdk-user] Computing the LogD
Yannick .Djoumbou
[Cdk-user] Open positions
Karsten Klein
[Cdk-user] Title line for MDL formats
Tim Dudgeon
Re: [Cdk-user] Title line for MDL formats
Egon Willighagen
Re: [Cdk-user] Title line for MDL formats
Tim Dudgeon
Re: [Cdk-user] Title line for MDL formats
John Mayfield
Re: [Cdk-user] Title line for MDL formats
John Mayfield
Re: [Cdk-user] Title line for MDL formats
Tim Dudgeon
Re: [Cdk-user] Title line for MDL formats
John Mayfield
Re: [Cdk-user] Title line for MDL formats
John Mayfield
Re: [Cdk-user] Title line for MDL formats
Tim Dudgeon
[Cdk-user] CDK 2.0 Release
John Mayfield
[Cdk-user] Third CDK paper is out
Egon Willighagen
Re: [Cdk-user] Third CDK paper is out
Rajarshi Guha
Re: [Cdk-user] Third CDK paper is out
Christoph Steinbeck
Re: [Cdk-user] Third CDK paper is out
Thierry Hanser
[Cdk-user] CDK - issue with stereochemistry
Yannick .Djoumbou
Re: [Cdk-user] CDK - issue with stereochemistry
John Mayfield
Re: [Cdk-user] CDK - issue with stereochemistry
Yannick .Djoumbou
Re: [Cdk-user] CDK - issue with stereochemistry
John Mayfield
Re: [Cdk-user] CDK - issue with stereochemistry
Yannick .Djoumbou
Re: [Cdk-user] CDK - issue with stereochemistry
John Mayfield
Re: [Cdk-user] CDK - issue with stereochemistry
John Mayfield
Re: [Cdk-user] CDK - issue with stereochemistry
Yannick .Djoumbou
Re: [Cdk-user] CDK - issue with stereochemistry
John Mayfield
[Cdk-user] Maven Artifact Overview
Till Schäfer
Re: [Cdk-user] Maven Artifact Overview
John Mayfield
Re: [Cdk-user] Maven Artifact Overview
Till Schäfer
Re: [Cdk-user] Maven Artifact Overview
John Mayfield
[Cdk-user] Reaction depiction and converting a reaction to SMILES format
Rajesh C
[Cdk-user] CDK 1.5.15
John Mayfield
[Cdk-user] n way-bonds
John Mayfield
Re: [Cdk-user] n way-bonds
Egon Willighagen
Re: [Cdk-user] n way-bonds
John Mayfield
Re: [Cdk-user] n way-bonds
John Mayfield
Re: [Cdk-user] n way-bonds
Egon Willighagen
Re: [Cdk-user] n way-bonds
gilleain torrance
Re: [Cdk-user] n way-bonds
John Mayfield
Re: [Cdk-user] Strange behaviour of AtomContainer.getConnectedAtomsList()
Nikolas Glaser
Re: [Cdk-user] Strange behaviour of AtomContainer.getConnectedAtomsList()
John Mayfield
Re: [Cdk-user] Strange behaviour of AtomContainer.getConnectedAtomsList()
John Mayfield
Re: [Cdk-user] Strange behaviour of AtomContainer.getConnectedAtomsList()
Nikolas Glaser
Re: [Cdk-user] Strange behaviour of AtomContainer.getConnectedAtomsList()
Nikolas Glaser
Re: [Cdk-user] Strange behaviour of AtomContainer.getConnectedAtomsList()
John Mayfield
[Cdk-user] Request for Comment: AtomContainerRef
John Mayfield
[Cdk-user] Draw IAtomContainer with AtomNumbers
Nikolas Glaser
Re: [Cdk-user] Draw IAtomContainer with AtomNumbers
Nikolas Glaser
Re: [Cdk-user] Draw IAtomContainer with AtomNumbers
John Mayfield
[Cdk-user] General Question to method getAtomNumber(IAtom atom) of IAtomContainer
Nikolas Glaser
Re: [Cdk-user] General Question to method getAtomNumber(IAtom atom) of IAtomContainer
John Mayfield
Re: [Cdk-user] General Question to method getAtomNumber(IAtom atom) of IAtomContainer
John Mayfield
Re: [Cdk-user] General Question to method getAtomNumber(IAtom atom) of IAtomContainer
Nikolas Glaser
[Cdk-user] Detect Position of Fragment in complete Molecule
Nikolas Glaser
Re: [Cdk-user] Detect Position of Fragment in complete Molecule
Christoph Steinbeck
Re: [Cdk-user] Detect Position of Fragment in complete Molecule
Nikolas Glaser
Re: [Cdk-user] Detect Position of Fragment in complete Molecule
John Mayfield
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
[Cdk-user] Rendering 3D mols
Tim Dudgeon
Re: [Cdk-user] Rendering 3D mols
Egon Willighagen
Re: [Cdk-user] Rendering 3D mols
Tim Dudgeon
Re: [Cdk-user] Rendering 3D mols
Egon Willighagen
[Cdk-user] Reaction subscripts in a Sanpshot and CDK Properties
Rajesh C
[Cdk-user] 'neutralizing' a molecule
Rajarshi Guha
Re: [Cdk-user] 'neutralizing' a molecule
Egon Willighagen
Re: [Cdk-user] 'neutralizing' a molecule
John Mayfield
Re: [Cdk-user] 'neutralizing' a molecule
Rajarshi Guha
Re: [Cdk-user] 'neutralizing' a molecule
John Mayfield
Re: [Cdk-user] 'neutralizing' a molecule
Egon Willighagen
Re: [Cdk-user] 'neutralizing' a molecule
John Mayfield
Re: [Cdk-user] [Cdk-devel] org.openscience.smsd.algorithm.rgraph.CDKSubGraphHandler
John Mayfield
[Cdk-user] Writing V3000 format
Tim Dudgeon
Re: [Cdk-user] Writing V3000 format
John Mayfield
Re: [Cdk-user] Writing V3000 format
Tim Dudgeon
Re: [Cdk-user] Cdk-user Digest, Vol 124, Issue 10
Rajesh C
Re: [Cdk-user] Cdk-user Digest, Vol 124, Issue 10
Rajesh C
[Cdk-user] Storing structure as an image with text elements
Rajesh C
[Cdk-user] MurckoFragmenter infinity loop
Nikolas Glaser
Re: [Cdk-user] MurckoFragmenter infinity loop
John Mayfield
[Cdk-user] Unexpected result with MurckoFragmenter
Nikolas Glaser
Re: [Cdk-user] Unexpected result with MurckoFragmenter
Rajarshi Guha
Re: [Cdk-user] Unexpected result with MurckoFragmenter
Nikolas Glaser
Re: [Cdk-user] Unexpected result with MurckoFragmenter
Nikolas Glaser
Re: [Cdk-user] Unexpected result with MurckoFragmenter
Rajarshi Guha
Re: [Cdk-user] Unexpected result with MurckoFragmenter
Rajarshi Guha
Re: [Cdk-user] Unexpected result with MurckoFragmenter
Nikolas Glaser
Re: [Cdk-user] Unexpected result with MurckoFragmenter
Nikolas Glaser
[Cdk-user] Count fragment in molecule
Nikolas Glaser
Re: [Cdk-user] Count fragment in molecule
John Mayfield
Re: [Cdk-user] Count fragment in molecule
Nikolas Glaser
Re: [Cdk-user] Count fragment in molecule
John Mayfield
[Cdk-user] Free QSAR service powered by the CDK
Martin Gütlein
Re: [Cdk-user] Free QSAR service powered by the CDK
John M
Re: [Cdk-user] Free QSAR service powered by the CDK
John M
Re: [Cdk-user] Free QSAR service powered by the CDK
Martin Gütlein
Re: [Cdk-user] Free QSAR service powered by the CDK
John M
Re: [Cdk-user] Free QSAR service powered by the CDK
Rajarshi Guha
Re: [Cdk-user] Free QSAR service powered by the CDK
Martin Gütlein
Re: [Cdk-user] Free QSAR service powered by the CDK
Egon Willighagen
Re: [Cdk-user] Free QSAR service powered by the CDK
Rajarshi Guha
[Cdk-user] mailing list, issues, and website (was: Your submission to Journal of Cheminformatics - CHIN-D-16-00104)
Egon Willighagen
Re: [Cdk-user] mailing list, issues, and website (was: Your submission to Journal of Cheminformatics - CHIN-D-16-00104)
Rajarshi Guha
Re: [Cdk-user] mailing list, issues, and website (was: Your submission to Journal of Cheminformatics - CHIN-D-16-00104)
John M
Re: [Cdk-user] mailing list, issues, and website (was: Your submission to Journal of Cheminformatics - CHIN-D-16-00104)
Evelo Chris (BIGCAT)
[Cdk-user] Get chain between ringsystems
Nikolas Glaser
Re: [Cdk-user] Get chain between ringsystems
John M
Re: [Cdk-user] Get chain between ringsystems
Nikolas Glaser
Re: [Cdk-user] Get chain between ringsystems
Christoph Steinbeck
[Cdk-user] (no subject)
Nikolas Glaser
[Cdk-user] Merge molecules
Tim Dudgeon
Re: [Cdk-user] Merge molecules
John M
Re: [Cdk-user] Merge molecules
Tim Dudgeon
Re: [Cdk-user] Merge molecules
Tim Dudgeon
Re: [Cdk-user] Merge molecules
John M
Re: [Cdk-user] Merge molecules
John M
[Cdk-user] molecule fragments
Tim Dudgeon
Re: [Cdk-user] molecule fragments
John M
Re: [Cdk-user] molecule fragments
Tim Dudgeon
Re: [Cdk-user] molecule fragments
Tim Dudgeon
[Cdk-user] suppress (implicit) hydrogens - but retain those with stereo info
Martin Gütlein
Re: [Cdk-user] suppress (implicit) hydrogens - but retain those with stereo info
Martin Gütlein
Re: [Cdk-user] suppress (implicit) hydrogens - but retain those with stereo info
Dr . Martin Gütlein
Re: [Cdk-user] suppress (implicit) hydrogens - but retain those with stereo info
John M
[Cdk-user] CDK v1.5.15 and v2.0-SNAPSHOT
Egon Willighagen
[Cdk-user] CDK 1.5.14 Release
John M
Re: [Cdk-user] CDK 1.5.14 Release
Christoph Steinbeck
[Cdk-user] InChI with \KET and \15T options from JAVA
Antoni Valencia
Re: [Cdk-user] InChI with \KET and \15T options from JAVA
John M
Re: [Cdk-user] InChI with \KET and \15T options from JAVA
John M
Re: [Cdk-user] InChI with \KET and \15T options from JAVA
John M
[Cdk-user] mapping atom numbers for fragments
Tim Dudgeon
Re: [Cdk-user] mapping atom numbers for fragments
Tim Dudgeon
[Cdk-user] Old versions from Maven?
Tim Dudgeon
Re: [Cdk-user] Old versions from Maven?
John M
Re: [Cdk-user] Old versions from Maven?
John M
Re: [Cdk-user] Old versions from Maven?
Nina Jeliazkova
Re: [Cdk-user] Old versions from Maven?
Tim Dudgeon
[Cdk-user] Possible Stereo Chemistry Rendering Bug
Steve Roy
Re: [Cdk-user] Possible Stereo Chemistry Rendering Bug
John M
[Cdk-user] DepictionGenerator - unregistered IGenerator when in jar
Staffan Arvidsson
Re: [Cdk-user] DepictionGenerator - unregistered IGenerator when in jar
John M
Re: [Cdk-user] DepictionGenerator - unregistered IGenerator when in jar
Staffan Arvidsson
Re: [Cdk-user] DepictionGenerator - unregistered IGenerator when in jar
John M
Re: [Cdk-user] DepictionGenerator - unregistered IGenerator when in jar
Staffan Arvidsson
Re: [Cdk-user] DepictionGenerator - unregistered IGenerator when in jar
John M
Re: [Cdk-user] DepictionGenerator - unregistered IGenerator when in jar
John M
[Cdk-user] wedge bonds from SMILES?
Egon Willighagen
[Cdk-user] Complex Molecule Rendering
Steve Roy
Re: [Cdk-user] Complex Molecule Rendering
Egon Willighagen
Re: [Cdk-user] Complex Molecule Rendering
John M
[Cdk-user] Project Versioning
John M
Re: [Cdk-user] Project Versioning
Jonathan Cardoso
Re: [Cdk-user] Project Versioning
Rajarshi Guha
Re: [Cdk-user] Project Versioning
Emilio Xavier Esposito
Re: [Cdk-user] [Cdk-devel] CDK III paper: software using CDK 1.4 or 1.5?
jay patel
Re: [Cdk-user] [Cdk-devel] CDK III paper: software using CDK 1.4 or 1.5?
Martin, Todd
Re: [Cdk-user] [Cdk-devel] CDK III paper: software using CDK 1.4 or 1.5?
Egon Willighagen
Re: [Cdk-user] CDK III paper: software using CDK 1.4 or 1.5?
Sulev Sild
Re: [Cdk-user] CDK III paper: software using CDK 1.4 or 1.5?
Till Schäfer
Re: [Cdk-user] CDK III paper: software using CDK 1.4 or 1.5?
Till Schäfer
Re: [Cdk-user] [Cdk-devel] CDK III paper: software using CDK 1.4 or 1.5?
jay patel
[Cdk-user] Reaction Agents
John M
Re: [Cdk-user] [Cdk-devel] Reaction Agents
Egon Willighagen
[Cdk-user] Resonance isomers - Aromatic species
Florence Vermeire
Re: [Cdk-user] Resonance isomers - Aromatic species
John M
[Cdk-user] PDB reading (repost)
Tim Dudgeon
Re: [Cdk-user] PDB reading (repost)
John M
Re: [Cdk-user] PDB reading (repost)
Tim Dudgeon
[Cdk-user] Reading Mol2 format
Tim Dudgeon
Re: [Cdk-user] Reading Mol2 format
John M
Re: [Cdk-user] Reading Mol2 format
Tim Dudgeon
Re: [Cdk-user] Reading Mol2 format
John M
Re: [Cdk-user] Reading Mol2 format
Tim Dudgeon
Re: [Cdk-user] Reading Mol2 format
John M
Re: [Cdk-user] Reading Mol2 format
John M
Re: [Cdk-user] Reading Mol2 format
Tim Dudgeon
Re: [Cdk-user] Reading Mol2 format
John M
Re: [Cdk-user] Reading Mol2 format
Tim Dudgeon
Re: [Cdk-user] Reading Mol2 format
John M
[Cdk-user] Structure 2D Layout: generateExperimentalCoordinates
John M
Re: [Cdk-user] Structure 2D Layout: generateExperimentalCoordinates
Egon Willighagen
Re: [Cdk-user] Structure 2D Layout: generateExperimentalCoordinates
Christoph Steinbeck
[Cdk-user] DepictionGenerator - changing Visibility properties
Nikita Kozhukhov
Re: [Cdk-user] DepictionGenerator - changing Visibility properties
John M
[Cdk-user] Handling PDB files
Tim Dudgeon
[Cdk-user] Exception in thread "main" java.lang.UnsupportedOperationException for SubstructureFingerprinter.getCountFingerprint()
Yannick .Djoumbou
Re: [Cdk-user] Exception in thread "main" java.lang.UnsupportedOperationException for SubstructureFingerprinter.getCountFingerprint()
John M
Re: [Cdk-user] Exception in thread "main" java.lang.UnsupportedOperationException for SubstructureFingerprinter.getCountFingerprint()
Yannick .Djoumbou
Re: [Cdk-user] Exception in thread "main" java.lang.UnsupportedOperationException for SubstructureFingerprinter.getCountFingerprint()
John M
Re: [Cdk-user] Exception in thread "main" java.lang.UnsupportedOperationException for SubstructureFingerprinter.getCountFingerprint()
Yannick .Djoumbou
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