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[Cdk-user] Help to identify the descriptors
PRAKASH GOPALSAMY
[Cdk-user] Help to identify the descriptors
PRAKASH GOPALSAMY
[Cdk-user] VolSurf-like molecular descriptors
Fleming Kretschmer
Re: [Cdk-user] VolSurf-like molecular descriptors
Egon Willighagen
[Cdk-user] CDK in PyCharm IDE
Chalk, Stuart
Re: [Cdk-user] CDK in PyCharm IDE
Markus Sitzmann
Re: [Cdk-user] CDK in PyCharm IDE
Chalk, Stuart
Re: [Cdk-user] CDK in PyCharm IDE
John Mayfield
Re: [Cdk-user] CDK in PyCharm IDE
John Mayfield
[Cdk-user] How can I save a wavy bond in a file?
Shao Frankro
Re: [Cdk-user] How can I save a wavy bond in a file?
John Mayfield
Re: [Cdk-user] How can I save a wavy bond in a file?
Shao Frankro
Re: [Cdk-user] How can I save a wavy bond in a file?
John Mayfield
[Cdk-user] Raw fingerprints impossible to calculate
Maria Sorokina
Re: [Cdk-user] Raw fingerprints impossible to calculate
John Mayfield
Re: [Cdk-user] Raw fingerprints impossible to calculate
Egon Willighagen
Re: [Cdk-user] Raw fingerprints impossible to calculate
John Mayfield
Re: [Cdk-user] Raw fingerprints impossible to calculate
Maria Sorokina
Re: [Cdk-user] Raw fingerprints impossible to calculate
John Mayfield
Re: [Cdk-user] Raw fingerprints impossible to calculate
John Mayfield
Re: [Cdk-user] Raw fingerprints impossible to calculate
Maria Sorokina
Re: [Cdk-user] Raw fingerprints impossible to calculate
John Mayfield
[Cdk-user] Substructure search using ShortestPathFingerprinter
nicepeopleproject
Re: [Cdk-user] Substructure search using ShortestPathFingerprinter
John Mayfield
Re: [Cdk-user] Substructure search using ShortestPathFingerprinter
John Mayfield
Re: [Cdk-user] Substructure search using ShortestPathFingerprinter
nicepeopleproject
Re: [Cdk-user] Substructure search using ShortestPathFingerprinter
John Mayfield
[Cdk-user] CDK 2.3 now in Debian Unstable
Egon Willighagen
[Cdk-user] How can I use CDK on ia64 server using HP UX OS?
강신원
Re: [Cdk-user] How can I use CDK on ia64 server using HP UX OS?
John Mayfield
Re: [Cdk-user] How can I use CDK on ia64 server using HP UX OS?
강신원
[Cdk-user] Questions about the function "placeSpiroRing" in RingPlacer.jave
????????
Re: [Cdk-user] Questions about the function "placeSpiroRing" in RingPlacer.jave
John Mayfield
[Cdk-user] ?????? Questions about the function "Addring"
????????
Re: [Cdk-user] Questions about the function "Addring"
Christoph Steinbeck
Re: [Cdk-user] Questions about the function "Addring"
John Mayfield
[Cdk-user] ?????? Questions about the function "Addring"
????????
[Cdk-user] Questions about the function "Addring"
????????
Re: [Cdk-user] Questions about the function "Addring"
Christoph Steinbeck
[Cdk-user] Reg: Reading Jmol generated SDF file using Iterating SDF reader cdk 1.5.8
Vinothkumar Mohanakrishnan
Re: [Cdk-user] Reg: Reading Jmol generated SDF file using Iterating SDF reader cdk 1.5.8
John Mayfield
[Cdk-user] Smarts cast exception
Stesycki, Manuel
Re: [Cdk-user] Smarts cast exception
Stesycki, Manuel
Re: [Cdk-user] Smarts cast exception
John Mayfield
[Cdk-user] Compiling a List of Seminal Papers in Cheminformatics
Christoph Steinbeck
Re: [Cdk-user] [BlueObelisk-discuss] Compiling a List of Seminal Papers in Cheminformatics
Craig James
Re: [Cdk-user] [BlueObelisk-discuss] Compiling a List of Seminal Papers in Cheminformatics
Syed Asad Rahman
[Cdk-user] Bug in MCS determination?
Tim Dudgeon
Re: [Cdk-user] Bug in MCS determination?
Tim Dudgeon
Re: [Cdk-user] Bug in MCS determination?
John Mayfield
Re: [Cdk-user] Bug in MCS determination?
Tim Dudgeon
Re: [Cdk-user] Bug in MCS determination?
John Mayfield
Re: [Cdk-user] Bug in MCS determination?
Tim Dudgeon
[Cdk-user] depiction without stereochemistry
Tim Dudgeon
Re: [Cdk-user] depiction without stereochemistry
John Mayfield
Re: [Cdk-user] depiction without stereochemistry
Tim Dudgeon
Re: [Cdk-user] depiction without stereochemistry
John Mayfield
[Cdk-user] MCS and alignment
Tim Dudgeon
Re: [Cdk-user] MCS and alignment
John Mayfield
Re: [Cdk-user] MCS and alignment
Tim Dudgeon
Re: [Cdk-user] MCS and alignment
John Mayfield
[Cdk-user] controlling hydrogen display with DepictionGenerator
Tim Dudgeon
Re: [Cdk-user] controlling hydrogen display with DepictionGenerator
John Mayfield
Re: [Cdk-user] controlling hydrogen display with DepictionGenerator
Tim Dudgeon
Re: [Cdk-user] controlling hydrogen display with DepictionGenerator
Egon Willighagen
Re: [Cdk-user] controlling hydrogen display with DepictionGenerator
John Mayfield
Re: [Cdk-user] controlling hydrogen display with DepictionGenerator
Tim Dudgeon
Re: [Cdk-user] controlling hydrogen display with DepictionGenerator
John Mayfield
[Cdk-user] Stereochemistry resolution
Wehner, Sebastian via Cdk-user
Re: [Cdk-user] Stereochemistry resolution
John Mayfield
Re: [Cdk-user] Stereochemistry resolution
Wehner, Sebastian via Cdk-user
Re: [Cdk-user] Stereochemistry resolution
John Mayfield
Re: [Cdk-user] Stereochemistry resolution
John Mayfield
Re: [Cdk-user] Stereochemistry resolution
Wehner, Sebastian via Cdk-user
[Cdk-user] Stereochemistry is disregarded when creating SMILES from MOL-File
Wehner, Sebastian via Cdk-user
Re: [Cdk-user] Stereochemistry is disregarded when creating SMILES from MOL-File
John Mayfield
Re: [Cdk-user] Stereochemistry is disregarded when creating SMILES from MOL-File
Wehner, Sebastian via Cdk-user
Re: [Cdk-user] Stereochemistry is disregarded when creating SMILES from MOL-File
John Mayfield
Re: [Cdk-user] Stereochemistry is disregarded when creating SMILES from MOL-File
Wehner, Sebastian via Cdk-user
[Cdk-user] CDK 20y anniversary symposium - poll for interest
Christoph Steinbeck
[Cdk-user] CDK 20y anniversary symposium - Registration now open
Christoph Steinbeck
[Cdk-user] ACT NOW: CDK 20y anniversary symposium - Hotel rooms gone soon!
Christoph Steinbeck
[Cdk-user] Enantiomer generator?
Daniel Katzel
Re: [Cdk-user] Enantiomer generator?
John Mayfield
[Cdk-user] CDK2.0 with python
Ganapati Natarajan
Re: [Cdk-user] CDK2.0 with python
John Mayfield
Re: [Cdk-user] CDK2.0 with python
Ganapati Natarajan
Re: [Cdk-user] CDK2.0 with python
John Mayfield
[Cdk-user] How to add hydrogens with 3D coordinate?
love_software0 via Cdk-user
Re: [Cdk-user] How to add hydrogens with 3D coordinate?
John Mayfield
Re: [Cdk-user] How to add hydrogens with 3D coordinate?
love_software0 via Cdk-user
[Cdk-user] Tow problems about the calculation of molecular weight
love_software0 via Cdk-user
Re: [Cdk-user] Tow problems about the calculation of molecular weight
Stesycki, Manuel
Re: [Cdk-user] Tow problems about the calculation of molecular weight
John Mayfield
Re: [Cdk-user] Tow problems about the calculation of molecular weight
John Mayfield
Re: [Cdk-user] Tow problems about the calculation of molecular weight
Emma SCHYMANSKI
[Cdk-user] Ideal Bond Lenghts
Cosimo Toma
[Cdk-user] CDK v2.2
John Mayfield
Re: [Cdk-user] CDK v2.2
Syed Asad Rahman
Re: [Cdk-user] CDK v2.2
John Mayfield
Re: [Cdk-user] CDK v2.2
Syed Asad Rahman
Re: [Cdk-user] CDK v2.2
John Mayfield
Re: [Cdk-user] CDK v2.2
Syed Asad Rahman
Re: [Cdk-user] CDK v2.2
Christoph Steinbeck
Re: [Cdk-user] CDK v2.2
John Mayfield
Re: [Cdk-user] CDK v2.2
Syed Asad Rahman
Re: [Cdk-user] CDK v2.2
John Mayfield
Re: [Cdk-user] Question on CDK and a small documentation
John Mayfield
Re: [Cdk-user] Question on CDK and a small documentation
Kohulan Rajan
Re: [Cdk-user] Question on CDK and a small documentation
John Mayfield
Re: [Cdk-user] Question on CDK and a small documentation
Kohulan Rajan
[Cdk-user] SMSD and RDT with CDK v 2.x released
Syed Asad Rahman
Re: [Cdk-user] SMSD and RDT with CDK v 2.x released
Egon Willighagen
[Cdk-user] MCS detection
Rajarshi Guha
Re: [Cdk-user] MCS detection
John Mayfield
[Cdk-user] can't get total exact mass after atom typing
Rajarshi Guha
Re: [Cdk-user] can't get total exact mass after atom typing
John Mayfield
[Cdk-user] InChi and Docker
Maria Sorokina
Re: [Cdk-user] InChi and Docker
John Mayfield
Re: [Cdk-user] InChi and Docker
Maria Sorokina
Re: [Cdk-user] InChi and Docker
John Mayfield
Re: [Cdk-user] InChi and Docker
Maria Sorokina
Re: [Cdk-user] InChi and Docker
John Mayfield
Re: [Cdk-user] InChi and Docker
John Mayfield
Re: [Cdk-user] InChi and Docker [solved]
Maria Sorokina
Re: [Cdk-user] InChi and Docker [solved]
Egon Willighagen
Re: [Cdk-user] InChi and Docker [solved]
John Mayfield
[Cdk-user] CDK functionality in Docker images (was: InChi and Docker)
Egon Willighagen
Re: [Cdk-user] CDK functionality in Docker images (was: InChi and Docker)
John Mayfield
Re: [Cdk-user] CDK functionality in Docker images (was: InChi and Docker)
Christoph Steinbeck
Re: [Cdk-user] CDK functionality in Docker images (was: InChi and Docker)
Egon Willighagen
Re: [Cdk-user] CDK functionality in Docker images (was: InChi and Docker)
Christoph Steinbeck
[Cdk-user] Aligning Reaction using Fixed Substructure
Ross West
Re: [Cdk-user] Aligning Reaction using Fixed Substructure
John Mayfield
Re: [Cdk-user] Aligning Reaction using Fixed Substructure
John Mayfield
[Cdk-user] SMARTSQueryTool aromaticity
Iris E.
Re: [Cdk-user] SMARTSQueryTool aromaticity
John Mayfield
[Cdk-user] lots of debug output when using CDK 2.2-SNAPSHOT
Rajarshi Guha
Re: [Cdk-user] lots of debug output when using CDK 2.2-SNAPSHOT
John Mayfield
Re: [Cdk-user] lots of debug output when using CDK 2.2-SNAPSHOT
John Mayfield
Re: [Cdk-user] lots of debug output when using CDK 2.2-SNAPSHOT
Rajarshi Guha
[Cdk-user] Question about 3D SDF file from SMILES string
Xuan Cao
Re: [Cdk-user] Question about 3D SDF file from SMILES string
John Mayfield
Re: [Cdk-user] Question about 3D SDF file from SMILES string
Xuan Cao
Re: [Cdk-user] Question about 3D SDF file from SMILES string
Egon Willighagen
Re: [Cdk-user] Question about 3D SDF file from SMILES string
John Mayfield
Re: [Cdk-user] Question about 3D SDF file from SMILES string
Xuan Cao
[Cdk-user] CDK documentation
Raven aka Krzmbrzl
[Cdk-user] Structure generation approaches
Lee Ferguson
Re: [Cdk-user] Structure generation approaches
Christoph Steinbeck
Re: [Cdk-user] Structure generation approaches
Lee Ferguson
Re: [Cdk-user] [Cdk-devel] CDK unique smiles flavour fails on some cyclobutadiens
John Mayfield
Re: [Cdk-user] InChiKey changing Upon simple conversion of implicit hydrogens
John Mayfield
Re: [Cdk-user] InChiKey changing Upon simple conversion of implicit hydrogens
Yannick .Djoumbou
Re: [Cdk-user] InChiKey changing Upon simple conversion of implicit hydrogens
John Mayfield
Re: [Cdk-user] InChiKey changing Upon simple conversion of implicit hydrogens
Yannick .Djoumbou
[Cdk-user] Combinatorially Expand R groups
Zach Charlop-Powers
Re: [Cdk-user] Combinatorially Expand R groups
Emma SCHYMANSKI
Re: [Cdk-user] Combinatorially Expand R groups
Zach Charlop-Powers
Re: [Cdk-user] Combinatorially Expand R groups
Emma SCHYMANSKI
Re: [Cdk-user] Combinatorially Expand R groups
John Mayfield
Re: [Cdk-user] Combinatorially Expand R groups
Zach Charlop-Powers
Re: [Cdk-user] Combinatorially Expand R groups
Kevin Lawson
Re: [Cdk-user] Combinatorially Expand R groups
Zach Charlop-Powers
[Cdk-user] aromatic bonds depicted as any bonds
Tim Dudgeon
Re: [Cdk-user] aromatic bonds depicted as any bonds
John Mayfield
Re: [Cdk-user] aromatic bonds depicted as any bonds
Tim Dudgeon
Re: [Cdk-user] aromatic bonds depicted as any bonds
John Mayfield
[Cdk-user] CDK Release 2.1
John Mayfield
Re: [Cdk-user] CDK Release 2.1
Tim Dudgeon
Re: [Cdk-user] CDK Release 2.1
John Mayfield
Re: [Cdk-user] CDK Release 2.1
John Mayfield
[Cdk-user] Reg: Editing linear Chain alkane (Heptane)
Vinothkumar Mohanakrishnan
Re: [Cdk-user] Reg: Editing linear Chain alkane (Heptane)
John Mayfield
Re: [Cdk-user] Reg: Editing linear Chain alkane (Heptane)
Vinothkumar Mohanakrishnan
Re: [Cdk-user] Reg: Editing linear Chain alkane (Heptane)
John Mayfield
Re: [Cdk-user] Reg: Editing linear Chain alkane (Heptane)
Vinothkumar Mohanakrishnan
Re: [Cdk-user] Reg: Editing linear Chain alkane (Heptane)
John Mayfield
[Cdk-user] It is possible to set timeout in search?
Charo L . Rodríguez
Re: [Cdk-user] It is possible to set timeout in search?
John Mayfield
[Cdk-user] CDK Depict is Moving
John Mayfield
[Cdk-user] initial Java9 observations
Egon Willighagen
[Cdk-user] Request for comment: AtomContainer2
John Mayfield
[Cdk-user] CDK v2.0 Talk
John Mayfield
[Cdk-user] Last call: Blue Obelisk Dinner at ACS Meeting Washington August 2017
Christoph Steinbeck
[Cdk-user] ungraceful fail of MDE descriptor for long alkyl chains
Andrei Kazakov
Re: [Cdk-user] ungraceful fail of MDE descriptor for long alkyl chains
John Mayfield
Re: [Cdk-user] ungraceful fail of MDE descriptor for long alkyl chains
John Mayfield
[Cdk-user] Doodle Poll for Blue Obelisk Dinner at ACS Meeting Washington August 2017
Christoph Steinbeck
[Cdk-user] Blue Obelisk Dinner in Washington?
Christoph Steinbeck
Re: [Cdk-user] Blue Obelisk Dinner in Washington?
Rajarshi Guha
Re: [Cdk-user] [BlueObelisk-discuss] Blue Obelisk Dinner in Washington?
Noel O'Boyle
[Cdk-user] Bug in IteratingSDFReader in 2.0 cdk?
Staffan Arvidsson
Re: [Cdk-user] Bug in IteratingSDFReader in 2.0 cdk?
John Mayfield
Re: [Cdk-user] Bug in IteratingSDFReader in 2.0 cdk?
John Mayfield
Re: [Cdk-user] Bug in IteratingSDFReader in 2.0 cdk?
Staffan Arvidsson
[Cdk-user] Atom Signatures with stereo-info
Staffan Arvidsson
Re: [Cdk-user] Atom Signatures with stereo-info
Egon Willighagen
Re: [Cdk-user] Atom Signatures with stereo-info
John Mayfield
Re: [Cdk-user] Atom Signatures with stereo-info
Staffan Arvidsson
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