Messages by Date
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2020/08/25
[Cdk-user] Help to identify the descriptors
PRAKASH GOPALSAMY
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2020/08/24
[Cdk-user] Help to identify the descriptors
PRAKASH GOPALSAMY
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2020/07/05
Re: [Cdk-user] CDK in PyCharm IDE
John Mayfield
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2020/07/04
Re: [Cdk-user] VolSurf-like molecular descriptors
Egon Willighagen
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2020/07/03
[Cdk-user] VolSurf-like molecular descriptors
Fleming Kretschmer
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2020/06/24
Re: [Cdk-user] CDK in PyCharm IDE
John Mayfield
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2020/06/24
Re: [Cdk-user] CDK in PyCharm IDE
Chalk, Stuart
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2020/06/24
Re: [Cdk-user] CDK in PyCharm IDE
Markus Sitzmann
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2020/06/24
[Cdk-user] CDK in PyCharm IDE
Chalk, Stuart
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2020/04/02
Re: [Cdk-user] How can I save a wavy bond in a file?
John Mayfield
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2020/04/01
Re: [Cdk-user] How can I save a wavy bond in a file?
Shao Frankro
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2020/04/01
Re: [Cdk-user] How can I save a wavy bond in a file?
John Mayfield
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2020/03/31
[Cdk-user] How can I save a wavy bond in a file?
Shao Frankro
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2020/02/25
Re: [Cdk-user] Raw fingerprints impossible to calculate
John Mayfield
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2020/02/25
Re: [Cdk-user] Substructure search using ShortestPathFingerprinter
John Mayfield
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2020/02/25
Re: [Cdk-user] Substructure search using ShortestPathFingerprinter
nicepeopleproject
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2020/02/24
Re: [Cdk-user] Raw fingerprints impossible to calculate
Maria Sorokina
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2020/02/21
Re: [Cdk-user] Raw fingerprints impossible to calculate
John Mayfield
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2020/02/21
Re: [Cdk-user] Raw fingerprints impossible to calculate
John Mayfield
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2020/02/21
Re: [Cdk-user] Raw fingerprints impossible to calculate
Maria Sorokina
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2020/02/21
Re: [Cdk-user] Raw fingerprints impossible to calculate
John Mayfield
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2020/02/21
Re: [Cdk-user] Raw fingerprints impossible to calculate
Egon Willighagen
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2020/02/21
Re: [Cdk-user] Raw fingerprints impossible to calculate
John Mayfield
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2020/02/21
[Cdk-user] Raw fingerprints impossible to calculate
Maria Sorokina
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2020/02/20
Re: [Cdk-user] Substructure search using ShortestPathFingerprinter
John Mayfield
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2020/02/20
Re: [Cdk-user] Substructure search using ShortestPathFingerprinter
John Mayfield
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2020/02/20
[Cdk-user] Substructure search using ShortestPathFingerprinter
nicepeopleproject
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2020/01/01
[Cdk-user] CDK 2.3 now in Debian Unstable
Egon Willighagen
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2019/12/04
Re: [Cdk-user] How can I use CDK on ia64 server using HP UX OS?
강신원
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2019/12/02
Re: [Cdk-user] How can I use CDK on ia64 server using HP UX OS?
John Mayfield
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2019/12/01
[Cdk-user] How can I use CDK on ia64 server using HP UX OS?
강신원
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2019/11/30
Re: [Cdk-user] Questions about the function "placeSpiroRing" in RingPlacer.jave
John Mayfield
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2019/11/30
[Cdk-user] Questions about the function "placeSpiroRing" in RingPlacer.jave
????????
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2019/11/26
[Cdk-user] ?????? Questions about the function "Addring"
????????
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2019/11/20
Re: [Cdk-user] Questions about the function "Addring"
John Mayfield
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2019/11/20
Re: [Cdk-user] Questions about the function "Addring"
Christoph Steinbeck
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2019/11/18
[Cdk-user] ?????? Questions about the function "Addring"
????????
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2019/11/18
Re: [Cdk-user] Questions about the function "Addring"
Christoph Steinbeck
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2019/11/18
[Cdk-user] Questions about the function "Addring"
????????
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2019/11/17
Re: [Cdk-user] Reg: Reading Jmol generated SDF file using Iterating SDF reader cdk 1.5.8
John Mayfield
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2019/11/17
[Cdk-user] Reg: Reading Jmol generated SDF file using Iterating SDF reader cdk 1.5.8
Vinothkumar Mohanakrishnan
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2019/11/08
Re: [Cdk-user] Smarts cast exception
John Mayfield
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2019/11/08
Re: [Cdk-user] Smarts cast exception
Stesycki, Manuel
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2019/11/07
[Cdk-user] Smarts cast exception
Stesycki, Manuel
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2019/11/06
[Cdk-user] ACT NOW: CDK 20y anniversary symposium - Hotel rooms gone soon!
Christoph Steinbeck
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2019/09/08
Re: [Cdk-user] [BlueObelisk-discuss] Compiling a List of Seminal Papers in Cheminformatics
Syed Asad Rahman
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2019/09/08
Re: [Cdk-user] [BlueObelisk-discuss] Compiling a List of Seminal Papers in Cheminformatics
Craig James
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2019/09/02
[Cdk-user] Compiling a List of Seminal Papers in Cheminformatics
Christoph Steinbeck
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2019/08/28
Re: [Cdk-user] Bug in MCS determination?
Tim Dudgeon
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2019/08/28
Re: [Cdk-user] Bug in MCS determination?
John Mayfield
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2019/08/28
Re: [Cdk-user] Bug in MCS determination?
Tim Dudgeon
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2019/08/28
Re: [Cdk-user] Bug in MCS determination?
John Mayfield
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2019/08/27
Re: [Cdk-user] Bug in MCS determination?
Tim Dudgeon
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2019/08/27
[Cdk-user] Bug in MCS determination?
Tim Dudgeon
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2019/08/21
Re: [Cdk-user] depiction without stereochemistry
John Mayfield
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2019/08/21
Re: [Cdk-user] depiction without stereochemistry
Tim Dudgeon
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2019/08/20
Re: [Cdk-user] depiction without stereochemistry
John Mayfield
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2019/08/20
[Cdk-user] depiction without stereochemistry
Tim Dudgeon
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2019/08/15
Re: [Cdk-user] MCS and alignment
John Mayfield
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2019/08/14
Re: [Cdk-user] MCS and alignment
Tim Dudgeon
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2019/08/14
Re: [Cdk-user] MCS and alignment
John Mayfield
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2019/08/13
[Cdk-user] MCS and alignment
Tim Dudgeon
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2019/08/03
[Cdk-user] CDK 20y anniversary symposium - Registration now open
Christoph Steinbeck
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2019/08/02
Re: [Cdk-user] controlling hydrogen display with DepictionGenerator
John Mayfield
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2019/08/02
Re: [Cdk-user] controlling hydrogen display with DepictionGenerator
Tim Dudgeon
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2019/08/02
Re: [Cdk-user] controlling hydrogen display with DepictionGenerator
John Mayfield
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2019/08/02
Re: [Cdk-user] controlling hydrogen display with DepictionGenerator
Egon Willighagen
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2019/08/02
Re: [Cdk-user] controlling hydrogen display with DepictionGenerator
Tim Dudgeon
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2019/08/02
Re: [Cdk-user] controlling hydrogen display with DepictionGenerator
John Mayfield
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2019/08/01
[Cdk-user] controlling hydrogen display with DepictionGenerator
Tim Dudgeon
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2019/07/30
Re: [Cdk-user] Stereochemistry resolution
Wehner, Sebastian via Cdk-user
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2019/07/30
Re: [Cdk-user] Stereochemistry resolution
John Mayfield
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2019/07/30
Re: [Cdk-user] Stereochemistry resolution
John Mayfield
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2019/07/30
Re: [Cdk-user] Stereochemistry resolution
Wehner, Sebastian via Cdk-user
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2019/07/30
Re: [Cdk-user] Stereochemistry resolution
John Mayfield
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2019/07/30
[Cdk-user] Stereochemistry resolution
Wehner, Sebastian via Cdk-user
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2019/07/18
Re: [Cdk-user] Stereochemistry is disregarded when creating SMILES from MOL-File
Wehner, Sebastian via Cdk-user
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2019/07/17
Re: [Cdk-user] Stereochemistry is disregarded when creating SMILES from MOL-File
John Mayfield
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2019/07/16
Re: [Cdk-user] Stereochemistry is disregarded when creating SMILES from MOL-File
Wehner, Sebastian via Cdk-user
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2019/07/16
Re: [Cdk-user] Stereochemistry is disregarded when creating SMILES from MOL-File
John Mayfield
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2019/07/16
[Cdk-user] Stereochemistry is disregarded when creating SMILES from MOL-File
Wehner, Sebastian via Cdk-user
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2019/05/23
[Cdk-user] CDK 20y anniversary symposium - poll for interest
Christoph Steinbeck
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2019/05/08
Re: [Cdk-user] Enantiomer generator?
John Mayfield
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2019/05/08
[Cdk-user] Enantiomer generator?
Daniel Katzel
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2019/04/08
Re: [Cdk-user] CDK2.0 with python
John Mayfield
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2019/04/08
Re: [Cdk-user] CDK2.0 with python
Ganapati Natarajan
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2019/04/08
Re: [Cdk-user] CDK2.0 with python
John Mayfield
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2019/04/07
[Cdk-user] CDK2.0 with python
Ganapati Natarajan
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2019/02/27
Re: [Cdk-user] How to add hydrogens with 3D coordinate?
love_software0 via Cdk-user
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2019/02/23
Re: [Cdk-user] How to add hydrogens with 3D coordinate?
John Mayfield
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2019/02/16
[Cdk-user] How to add hydrogens with 3D coordinate?
love_software0 via Cdk-user
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2019/02/14
Re: [Cdk-user] Tow problems about the calculation of molecular weight
Emma SCHYMANSKI
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2019/02/14
Re: [Cdk-user] Tow problems about the calculation of molecular weight
John Mayfield
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2019/02/14
Re: [Cdk-user] Tow problems about the calculation of molecular weight
John Mayfield
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2019/02/14
Re: [Cdk-user] Tow problems about the calculation of molecular weight
Stesycki, Manuel
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2019/02/13
[Cdk-user] Tow problems about the calculation of molecular weight
love_software0 via Cdk-user
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2019/02/09
[Cdk-user] Ideal Bond Lenghts
Cosimo Toma
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2018/10/31
Re: [Cdk-user] CDK v2.2
Syed Asad Rahman
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2018/10/30
Re: [Cdk-user] CDK v2.2
John Mayfield
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2018/10/30
Re: [Cdk-user] CDK v2.2
John Mayfield
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2018/10/30
Re: [Cdk-user] CDK v2.2
Christoph Steinbeck
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2018/10/30
Re: [Cdk-user] CDK v2.2
Syed Asad Rahman
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2018/10/30
Re: [Cdk-user] CDK v2.2
John Mayfield
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2018/10/30
Re: [Cdk-user] CDK v2.2
Syed Asad Rahman
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2018/10/30
Re: [Cdk-user] CDK v2.2
John Mayfield
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2018/10/30
Re: [Cdk-user] CDK v2.2
Syed Asad Rahman
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2018/10/30
[Cdk-user] CDK v2.2
John Mayfield
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2018/10/29
Re: [Cdk-user] Question on CDK and a small documentation
Kohulan Rajan
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2018/10/29
Re: [Cdk-user] Question on CDK and a small documentation
Kohulan Rajan
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2018/10/29
Re: [Cdk-user] Question on CDK and a small documentation
John Mayfield
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2018/10/29
Re: [Cdk-user] Question on CDK and a small documentation
John Mayfield
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2018/10/13
Re: [Cdk-user] SMSD and RDT with CDK v 2.x released
Egon Willighagen
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2018/10/13
[Cdk-user] SMSD and RDT with CDK v 2.x released
Syed Asad Rahman
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2018/10/11
Re: [Cdk-user] Aligning Reaction using Fixed Substructure
John Mayfield
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2018/09/17
Re: [Cdk-user] MCS detection
John Mayfield
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2018/09/17
Re: [Cdk-user] can't get total exact mass after atom typing
John Mayfield
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2018/09/16
[Cdk-user] MCS detection
Rajarshi Guha
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2018/09/16
[Cdk-user] can't get total exact mass after atom typing
Rajarshi Guha
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2018/09/14
Re: [Cdk-user] InChi and Docker [solved]
John Mayfield
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2018/09/13
Re: [Cdk-user] InChi and Docker [solved]
Egon Willighagen
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2018/09/13
Re: [Cdk-user] InChi and Docker [solved]
Maria Sorokina
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2018/09/12
Re: [Cdk-user] CDK functionality in Docker images (was: InChi and Docker)
Christoph Steinbeck
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2018/09/11
Re: [Cdk-user] CDK functionality in Docker images (was: InChi and Docker)
Egon Willighagen
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2018/09/11
Re: [Cdk-user] InChi and Docker
John Mayfield
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2018/09/11
Re: [Cdk-user] CDK functionality in Docker images (was: InChi and Docker)
Christoph Steinbeck
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2018/09/11
Re: [Cdk-user] CDK functionality in Docker images (was: InChi and Docker)
John Mayfield
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2018/09/11
[Cdk-user] CDK functionality in Docker images (was: InChi and Docker)
Egon Willighagen
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2018/09/11
Re: [Cdk-user] InChi and Docker
John Mayfield
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2018/09/11
Re: [Cdk-user] InChi and Docker
Maria Sorokina
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2018/09/11
Re: [Cdk-user] InChi and Docker
John Mayfield
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2018/09/11
Re: [Cdk-user] InChi and Docker
Maria Sorokina
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2018/09/10
Re: [Cdk-user] InChi and Docker
John Mayfield
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2018/09/10
[Cdk-user] InChi and Docker
Maria Sorokina
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2018/09/07
Re: [Cdk-user] Aligning Reaction using Fixed Substructure
John Mayfield
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2018/09/07
[Cdk-user] Aligning Reaction using Fixed Substructure
Ross West
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2018/08/27
Re: [Cdk-user] SMARTSQueryTool aromaticity
John Mayfield
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2018/08/23
[Cdk-user] SMARTSQueryTool aromaticity
Iris E.
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2018/08/06
Re: [Cdk-user] lots of debug output when using CDK 2.2-SNAPSHOT
Rajarshi Guha
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2018/08/06
Re: [Cdk-user] lots of debug output when using CDK 2.2-SNAPSHOT
John Mayfield
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2018/08/06
Re: [Cdk-user] lots of debug output when using CDK 2.2-SNAPSHOT
John Mayfield
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2018/08/03
[Cdk-user] lots of debug output when using CDK 2.2-SNAPSHOT
Rajarshi Guha
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2018/05/20
Re: [Cdk-user] Question about 3D SDF file from SMILES string
Xuan Cao
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2018/05/20
Re: [Cdk-user] Question about 3D SDF file from SMILES string
John Mayfield
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2018/05/20
Re: [Cdk-user] Question about 3D SDF file from SMILES string
Egon Willighagen
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2018/05/20
Re: [Cdk-user] Question about 3D SDF file from SMILES string
Xuan Cao
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2018/05/20
Re: [Cdk-user] Question about 3D SDF file from SMILES string
John Mayfield
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2018/05/19
[Cdk-user] Question about 3D SDF file from SMILES string
Xuan Cao
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2018/05/15
[Cdk-user] CDK documentation
Raven aka Krzmbrzl
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2018/03/29
Re: [Cdk-user] Structure generation approaches
Lee Ferguson
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2018/03/28
Re: [Cdk-user] Structure generation approaches
Christoph Steinbeck
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2018/03/28
[Cdk-user] Structure generation approaches
Lee Ferguson
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2018/03/08
Re: [Cdk-user] [Cdk-devel] CDK unique smiles flavour fails on some cyclobutadiens
John Mayfield
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2018/02/08
Re: [Cdk-user] InChiKey changing Upon simple conversion of implicit hydrogens
Yannick .Djoumbou
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2018/02/08
Re: [Cdk-user] InChiKey changing Upon simple conversion of implicit hydrogens
John Mayfield
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2018/02/08
Re: [Cdk-user] InChiKey changing Upon simple conversion of implicit hydrogens
Yannick .Djoumbou
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2018/02/07
Re: [Cdk-user] InChiKey changing Upon simple conversion of implicit hydrogens
John Mayfield
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2018/01/08
Re: [Cdk-user] Combinatorially Expand R groups
Zach Charlop-Powers
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2018/01/08
Re: [Cdk-user] Combinatorially Expand R groups
John Mayfield
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2018/01/08
Re: [Cdk-user] Combinatorially Expand R groups
Emma SCHYMANSKI
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2018/01/08
Re: [Cdk-user] Combinatorially Expand R groups
Zach Charlop-Powers
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2018/01/08
Re: [Cdk-user] Combinatorially Expand R groups
Zach Charlop-Powers
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2018/01/08
Re: [Cdk-user] Combinatorially Expand R groups
Kevin Lawson
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2018/01/08
Re: [Cdk-user] Combinatorially Expand R groups
Emma SCHYMANSKI
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2018/01/08
[Cdk-user] Combinatorially Expand R groups
Zach Charlop-Powers
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2018/01/03
Re: [Cdk-user] aromatic bonds depicted as any bonds
John Mayfield
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2018/01/03
Re: [Cdk-user] aromatic bonds depicted as any bonds
Tim Dudgeon
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2018/01/03
Re: [Cdk-user] aromatic bonds depicted as any bonds
John Mayfield
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2017/12/28
Re: [Cdk-user] CDK Release 2.1
John Mayfield
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2017/12/28
Re: [Cdk-user] CDK Release 2.1
John Mayfield
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2017/12/26
[Cdk-user] aromatic bonds depicted as any bonds
Tim Dudgeon
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2017/12/26
Re: [Cdk-user] CDK Release 2.1
Tim Dudgeon
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2017/12/15
[Cdk-user] CDK Release 2.1
John Mayfield
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2017/10/30
Re: [Cdk-user] Reg: Editing linear Chain alkane (Heptane)
John Mayfield
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2017/10/30
Re: [Cdk-user] Reg: Editing linear Chain alkane (Heptane)
Vinothkumar Mohanakrishnan
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2017/10/30
Re: [Cdk-user] Reg: Editing linear Chain alkane (Heptane)
John Mayfield
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2017/10/30
Re: [Cdk-user] Reg: Editing linear Chain alkane (Heptane)
Vinothkumar Mohanakrishnan
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2017/10/28
Re: [Cdk-user] Reg: Editing linear Chain alkane (Heptane)
John Mayfield
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2017/10/25
[Cdk-user] Reg: Editing linear Chain alkane (Heptane)
Vinothkumar Mohanakrishnan
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2017/10/11
Re: [Cdk-user] It is possible to set timeout in search?
John Mayfield
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2017/10/11
[Cdk-user] It is possible to set timeout in search?
Charo L . Rodríguez
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2017/09/26
[Cdk-user] CDK Depict is Moving
John Mayfield
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2017/09/25
[Cdk-user] initial Java9 observations
Egon Willighagen
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2017/09/14
[Cdk-user] Request for comment: AtomContainer2
John Mayfield
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2017/08/24
[Cdk-user] CDK v2.0 Talk
John Mayfield
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2017/08/16
[Cdk-user] Last call: Blue Obelisk Dinner at ACS Meeting Washington August 2017
Christoph Steinbeck
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2017/08/06
Re: [Cdk-user] ungraceful fail of MDE descriptor for long alkyl chains
John Mayfield
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2017/08/06
Re: [Cdk-user] ungraceful fail of MDE descriptor for long alkyl chains
John Mayfield
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2017/08/04
[Cdk-user] ungraceful fail of MDE descriptor for long alkyl chains
Andrei Kazakov
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2017/08/01
[Cdk-user] Doodle Poll for Blue Obelisk Dinner at ACS Meeting Washington August 2017
Christoph Steinbeck
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2017/08/01
Re: [Cdk-user] [BlueObelisk-discuss] Blue Obelisk Dinner in Washington?
Noel O'Boyle
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2017/08/01
Re: [Cdk-user] Blue Obelisk Dinner in Washington?
Rajarshi Guha
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2017/08/01
[Cdk-user] Blue Obelisk Dinner in Washington?
Christoph Steinbeck
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2017/07/25
Re: [Cdk-user] Atom Signatures with stereo-info
John Mayfield
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2017/07/25
Re: [Cdk-user] Atom Signatures with stereo-info
Staffan Arvidsson
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2017/07/24
Re: [Cdk-user] Bug in IteratingSDFReader in 2.0 cdk?
Staffan Arvidsson
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2017/07/24
Re: [Cdk-user] Bug in IteratingSDFReader in 2.0 cdk?
John Mayfield
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2017/07/24
Re: [Cdk-user] Bug in IteratingSDFReader in 2.0 cdk?
John Mayfield
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2017/07/24
[Cdk-user] Bug in IteratingSDFReader in 2.0 cdk?
Staffan Arvidsson
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2017/07/23
Re: [Cdk-user] Atom Signatures with stereo-info
Marwin Segler
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2017/07/21
Re: [Cdk-user] Atom Signatures with stereo-info
John Mayfield