cdk-user  

Messages by Date

• 2025/02/26 [Cdk-user] Last call for registrations: International Workshop on Open Molecular Informatics (IWOMI), 12.-16.05.2025 Christoph Steinbeck
• 2025/01/28 Re: [Cdk-user] Atom.bonds() throws UnsupportedOperationException John Mayfield
• 2025/01/28 Re: [Cdk-user] Atom.bonds() throws UnsupportedOperationException John Mayfield
• 2025/01/28 [Cdk-user] Atom.bonds() throws UnsupportedOperationException Tim Dudgeon
• 2025/01/22 Re: [Cdk-user] CDK User Group Meeting, 10-11 March 2025, Maastricht/NL Egon Willighagen
• 2025/01/10 Re: [Cdk-user] CDK 2.10 Release Christoph Steinbeck
• 2025/01/10 [Cdk-user] CDK 2.10 Release John Mayfield
• 2024/12/04 [Cdk-user] International Workshop on Open Molecular Informatics (IWOMI), 12.-16. May 2025, Schloss Korb, Bolzano, Italy Christoph Steinbeck
• 2024/11/25 Re: [Cdk-user] SMIRKS in 2.10-SNAPSHOT John Mayfield
• 2024/11/24 Re: [Cdk-user] SMIRKS in 2.10-SNAPSHOT Uli Fechner
• 2024/11/24 Re: [Cdk-user] SMIRKS in 2.10-SNAPSHOT Jonas Schaub via Cdk-user
• 2024/11/23 [Cdk-user] SMIRKS in 2.10-SNAPSHOT Egon Willighagen
• 2024/11/03 [Cdk-user] CDK User Group Meeting, 10-11 March 2025, Maastricht/NL Egon Willighagen
• 2024/09/04 Re: [Cdk-user] 2nd Line of Double Bond Misplaced John May
• 2024/09/02 [Cdk-user] 2nd Line of Double Bond Misplaced Velusamy Velu
• 2024/09/01 Re: [Cdk-user] ANN: chemfp 4.2 Egon Willighagen
• 2024/08/05 [Cdk-user] ANN: chemfp 4.2 Andrew Dalke
• 2024/05/21 [Cdk-user] jCompoundMapper and cdk Andrew Dalke
• 2024/02/01 Re: [Cdk-user] DepictionGenerator seems to createa dir named ? Velusamy Velu
• 2024/02/01 Re: [Cdk-user] DepictionGenerator seems to createa dir named ? Tim Dudgeon
• 2024/02/01 Re: [Cdk-user] DepictionGenerator seems to createa dir named ? Velusamy Velu
• 2024/02/01 Re: [Cdk-user] DepictionGenerator seems to createa dir named ? John Mayfield
• 2024/02/01 Re: [Cdk-user] DepictionGenerator seems to createa dir named ? John Mayfield
• 2024/02/01 Re: [Cdk-user] DepictionGenerator seems to createa dir named ? Tim Dudgeon
• 2024/02/01 Re: [Cdk-user] DepictionGenerator seems to createa dir named ? Tim Dudgeon
• 2024/02/01 Re: [Cdk-user] DepictionGenerator seems to createa dir named ? John Mayfield
• 2024/02/01 Re: [Cdk-user] DepictionGenerator seems to createa dir named ? John Mayfield
• 2024/02/01 [Cdk-user] DepictionGenerator seems to createa dir named ? Tim Dudgeon
• 2024/01/24 [Cdk-user] International Workshop on Open Molecular Informatics (IWOMI), 13.-17. May 2024, Schloss Korb, Bolzano, Italy Christoph Steinbeck
• 2024/01/19 Re: [Cdk-user] structure layout alignment John Mayfield
• 2024/01/19 Re: [Cdk-user] structure layout alignment Christoph Steinbeck
• 2024/01/19 Re: [Cdk-user] structure layout alignment John Mayfield
• 2024/01/17 Re: [Cdk-user] structure layout alignment dpoly
• 2024/01/17 Re: [Cdk-user] structure layout alignment Uli Fechner
• 2024/01/17 Re: [Cdk-user] structure layout alignment John Mayfield
• 2024/01/17 Re: [Cdk-user] structure layout alignment John Mayfield
• 2024/01/16 [Cdk-user] structure layout alignment Uli Fechner
• 2024/01/16 Re: [Cdk-user] clearing stereochemistry Tim Dudgeon
• 2024/01/16 Re: [Cdk-user] clearing stereochemistry John Mayfield
• 2024/01/15 Re: [Cdk-user] clearing stereochemistry Velusamy Velu
• 2024/01/15 [Cdk-user] clearing stereochemistry Tim Dudgeon
• 2024/01/15 Re: [Cdk-user] Reading V3000 SDF Velusamy Velu
• 2024/01/15 Re: [Cdk-user] Reading V3000 SDF Tim Dudgeon
• 2024/01/12 Re: [Cdk-user] Reading V3000 SDF Velusamy Velu
• 2024/01/11 Re: [Cdk-user] Reading V3000 SDF Youyi Peng via Cdk-user
• 2024/01/11 Re: [Cdk-user] Reading V3000 SDF John Mayfield
• 2024/01/11 Re: [Cdk-user] Reading V3000 SDF Tim Dudgeon
• 2024/01/11 Re: [Cdk-user] Reading V3000 SDF John Mayfield
• 2024/01/11 Re: [Cdk-user] Reading V3000 SDF Tim Dudgeon
• 2024/01/11 Re: [Cdk-user] Reading V3000 SDF Tim Dudgeon
• 2024/01/11 Re: [Cdk-user] Reading V3000 SDF John Mayfield
• 2024/01/10 Re: [Cdk-user] Reading V3000 SDF Velusamy Velu
• 2024/01/10 [Cdk-user] Reading V3000 SDF Tim Dudgeon
• 2023/11/07 Re: [Cdk-user] Generic Symbols Velusamy Velu
• 2023/11/07 Re: [Cdk-user] Generic Symbols John Mayfield
• 2023/11/06 [Cdk-user] Generic Symbols Velusamy Velu
• 2023/10/12 Re: [Cdk-user] Aromaticity Detection John May
• 2023/10/11 Re: [Cdk-user] Aromaticity Detection Uli Fechner
• 2023/10/11 [Cdk-user] Aromaticity Detection Velusamy Velu
• 2023/09/26 [Cdk-user] New CDK-Scaffold module Jonas Schaub
• 2023/09/23 Re: [Cdk-user] Clearing 3D coordinates before depiction John Mayfield
• 2023/09/23 Re: [Cdk-user] Clearing 3D coordinates before depiction Egon Willighagen
• 2023/09/23 Re: [Cdk-user] Clearing 3D coordinates before depiction Tim Dudgeon
• 2023/09/23 Re: [Cdk-user] Clearing 3D coordinates before depiction Egon Willighagen
• 2023/09/23 Re: [Cdk-user] Clearing 3D coordinates before depiction John Mayfield
• 2023/09/22 Re: [Cdk-user] Clearing 3D coordinates before depiction Egon Willighagen
• 2023/09/20 Re: [Cdk-user] Clearing 3D coordinates before depiction John Mayfield
• 2023/09/19 [Cdk-user] Clearing 3D coordinates before depiction Tim Dudgeon
• 2023/09/03 Re: [Cdk-user] Extended Fingerprint: what do the features represent? Chong Kim San Allen via Cdk-user
• 2023/09/02 Re: [Cdk-user] Extended Fingerprint: what do the features represent? Egon Willighagen
• 2023/09/02 [Cdk-user] Extended Fingerprint: what do the features represent? Chong Kim San Allen via Cdk-user
• 2023/09/02 Re: [Cdk-user] Extended Fingerprint: what do the features represent? Egon Willighagen
• 2023/08/29 Re: [Cdk-user] Extended Fingerprint: what do the features represent? Chong Kim San Allen via Cdk-user
• 2023/08/28 Re: [Cdk-user] Extended Fingerprint: what do the features represent? John Mayfield
• 2023/08/28 [Cdk-user] Extended Fingerprint: what do the features represent? Chong Kim San Allen via Cdk-user
• 2023/07/30 Re: [Cdk-user] IUPAC name generation Christoph Steinbeck
• 2023/07/29 Re: [Cdk-user] IUPAC name generation Markus Sitzmann
• 2023/07/29 Re: [Cdk-user] IUPAC name generation Christoph Steinbeck
• 2023/07/28 Re: [Cdk-user] IUPAC name generation Yong Gao
• 2023/07/28 Re: [Cdk-user] IUPAC name generation Christoph Steinbeck
• 2023/07/27 Re: [Cdk-user] IUPAC name generation Egon Willighagen
• 2023/07/27 [Cdk-user] IUPAC name generation Yong Gao
• 2023/07/07 Re: [Cdk-user] 10:56,Null elements in atom/bond arrays John Mayfield
• 2023/07/07 [Cdk-user] 10:56,Null elements in atom/bond arrays FB
• 2023/05/26 Re: [Cdk-user] InChi LargeMolecules Switch Tom Hubbard
• 2023/05/26 Re: [Cdk-user] InChi LargeMolecules Switch John May
• 2023/05/25 Re: [Cdk-user] InChi LargeMolecules Switch Andrew Dalke
• 2023/05/25 [Cdk-user] InChi LargeMolecules Switch Tom Hubbard
• 2023/04/19 Re: [Cdk-user] discrepancy between CDK results and fingerprint extracted directly from pubchem website Yihan Wu
• 2023/04/19 Re: [Cdk-user] discrepancy between CDK results and fingerprint extracted directly from pubchem website John Mayfield
• 2023/04/19 [Cdk-user] discrepancy between CDK results and fingerprint extracted directly from pubchem website Yihan Wu
• 2023/04/12 [Cdk-user] Job Offer: Senior Data Scientist - Hit Discovery, AstraZeneca, Cambridge, UK Christoph Steinbeck
• 2023/01/08 Re: [Cdk-user] [BlueObelisk-discuss] International Workshop on Open Molecular Information (IWOMI), 8.-12. May 2023, Schloss Korb, Italy Christoph Steinbeck
• 2023/01/07 [Cdk-user] International Workshop on Open Molecular Information (IWOMI), 8.-12. May 2023, Schloss Korb, Italy Christoph Steinbeck
• 2022/11/12 Re: [Cdk-user] Getting warning from AminoAcidCountDescriptor Staffan Arvidsson McShane
• 2022/11/12 Re: [Cdk-user] package-info.java Egon Willighagen
• 2022/11/12 Re: [Cdk-user] Getting warning from AminoAcidCountDescriptor Egon Willighagen
• 2022/11/10 [Cdk-user] package-info.java Uli Fechner
• 2022/11/10 Re: [Cdk-user] Getting warning from AminoAcidCountDescriptor Staffan Arvidsson McShane
• 2022/11/10 Re: [Cdk-user] Getting warning from AminoAcidCountDescriptor John Mayfield
• 2022/11/10 [Cdk-user] Getting warning from AminoAcidCountDescriptor Staffan Arvidsson McShane
• 2022/11/08 [Cdk-user] Help needed, NPM WebPack v3 => v5 migration John Mayfield
• 2022/11/03 Re: [Cdk-user] support for RXN and RDF Uli Fechner
• 2022/11/03 Re: [Cdk-user] support for RXN and RDF John Mayfield
• 2022/11/02 Re: [Cdk-user] support for RXN and RDF Uli Fechner
• 2022/10/20 Re: [Cdk-user] support for RXN and RDF John Mayfield
• 2022/10/20 Re: [Cdk-user] support for RXN and RDF Uli Fechner
• 2022/10/20 Re: [Cdk-user] atom to atom mapping for reactions John Mayfield
• 2022/10/20 Re: [Cdk-user] atom to atom mapping for reactions Uli Fechner
• 2022/10/20 Re: [Cdk-user] support for RXN and RDF John Mayfield
• 2022/10/20 Re: [Cdk-user] atom to atom mapping for reactions John Mayfield
• 2022/10/19 [Cdk-user] support for RXN and RDF Uli Fechner
• 2022/10/19 [Cdk-user] atom to atom mapping for reactions Uli Fechner
• 2022/10/17 [Cdk-user] feedback welcome: integrating SMIRKS into the mainline CDK library Egon Willighagen
• 2022/09/19 [Cdk-user] New SNAPSHOTS repo John Mayfield
• 2022/09/05 Re: [Cdk-user] NoSuchAtomException when switching to AtomContainer2 John Mayfield
• 2022/09/05 Re: [Cdk-user] NoSuchAtomException when switching to AtomContainer2 Uli Fechner
• 2022/09/05 Re: [Cdk-user] NoSuchAtomException when switching to AtomContainer2 John Mayfield
• 2022/09/05 Re: [Cdk-user] NoSuchAtomException when switching to AtomContainer2 John Mayfield
• 2022/09/05 Re: [Cdk-user] NoSuchAtomException when switching to AtomContainer2 Daniel Katzel
• 2022/09/05 Re: [Cdk-user] NoSuchAtomException when switching to AtomContainer2 John Mayfield
• 2022/09/05 [Cdk-user] NoSuchAtomException when switching to AtomContainer2 Uli Fechner
• 2022/09/03 Re: [Cdk-user] using SmiFlavor.AtomAtomMapRenumber for canonical SMILES with mapping John Mayfield
• 2022/09/01 Re: [Cdk-user] Merge all IAtomContainers in an AtomContainerSet into a single IAtomContainer John Mayfield
• 2022/09/01 Re: [Cdk-user] Merge all IAtomContainers in an AtomContainerSet into a single IAtomContainer John Mayfield
• 2022/08/31 [Cdk-user] Merge all IAtomContainers in an AtomContainerSet into a single IAtomContainer Uli Fechner
• 2022/08/22 Re: [Cdk-user] 'removing' radicals from AtomContainers Uli Fechner
• 2022/08/22 Re: [Cdk-user] 'removing' radicals from AtomContainers John Mayfield
• 2022/08/22 [Cdk-user] 'removing' radicals from AtomContainers Uli Fechner
• 2022/08/17 Re: [Cdk-user] reaction smarts (i.e., smirks) support Uli Fechner
• 2022/08/16 Re: [Cdk-user] reaction smarts (i.e., smirks) support Uli Fechner
• 2022/08/16 Re: [Cdk-user] reaction smarts (i.e., smirks) support John Mayfield
• 2022/08/16 Re: [Cdk-user] reaction smarts (i.e., smirks) support Uli Fechner
• 2022/08/15 Re: [Cdk-user] reaction smarts (i.e., smirks) support John Mayfield
• 2022/08/15 Re: [Cdk-user] reaction smarts (i.e., smirks) support John Mayfield
• 2022/07/25 Re: [Cdk-user] Generation of FCFP Fingerprint John May
• 2022/07/25 Re: [Cdk-user] SMILES with @@ to 3D layout John May
• 2022/07/25 Re: [Cdk-user] Generation of FCFP Fingerprint #NG WOON YEE# via Cdk-user
• 2022/07/25 Re: [Cdk-user] SMILES with @@ to 3D layout dpoly
• 2022/07/25 Re: [Cdk-user] Generation of FCFP Fingerprint John Mayfield
• 2022/07/25 Re: [Cdk-user] SMILES with @@ to 3D layout John Mayfield
• 2022/07/25 Re: [Cdk-user] Generation of FCFP Fingerprint Egon Willighagen
• 2022/07/25 [Cdk-user] Generation of FCFP Fingerprint #NG WOON YEE# via Cdk-user
• 2022/07/25 [Cdk-user] SMILES with @@ to 3D layout dpoly
• 2022/07/22 Re: [Cdk-user] reaction smarts (i.e., smirks) support John May
• 2022/07/19 Re: [Cdk-user] reaction smarts (i.e., smirks) support John Mayfield
• 2022/07/19 [Cdk-user] reaction smarts (i.e., smirks) support Uli Fechner
• 2022/03/22 Re: [Cdk-user] Unable to create isotope patterns from formulas with non-default isotopes John Mayfield
• 2022/03/22 Re: [Cdk-user] Unable to create isotope patterns from formulas with non-default isotopes Rob Smith
• 2022/03/22 Re: [Cdk-user] Unable to create isotope patterns from formulas with non-default isotopes Rob Smith
• 2022/03/22 Re: [Cdk-user] Unable to create isotope patterns from formulas with non-default isotopes John Mayfield
• 2022/03/22 [Cdk-user] Unable to create isotope patterns from formulas with non-default isotopes Rob Smith
• 2022/02/04 Re: [Cdk-user] Registration ending soon for CDK 20th anniversary symposium on Schloss Korb near Bolzano, Italy, from 4. - 8. April 2022. Christoph Steinbeck
• 2022/02/03 Re: [Cdk-user] Registration ending soon for CDK 20th anniversary symposium on Schloss Korb near Bolzano, Italy, from 4. - 8. April 2022. Tim Dudgeon
• 2022/01/23 Re: [Cdk-user] Layout for Haworth and Fischer projections dpoly
• 2022/01/23 Re: [Cdk-user] Layout for Haworth and Fischer projections John Mayfield
• 2022/01/23 [Cdk-user] Layout for Haworth and Fischer projections dpoly
• 2022/01/21 Re: [Cdk-user] About CDK and point groups John Mayfield
• 2022/01/19 Re: [Cdk-user] [Cdk-devel] Registration ending soon for CDK 20th anniversary symposium on Schloss Korb near Bolzano, Italy, from 4. - 8. April 2022. Egon Willighagen
• 2022/01/19 [Cdk-user] Registration ending soon for CDK 20th anniversary symposium on Schloss Korb near Bolzano, Italy, from 4. - 8. April 2022. Christoph Steinbeck
• 2021/11/29 Re: [Cdk-user] MMFF94 based energy minimizer John May
• 2021/11/26 Re: [Cdk-user] Question on CDK hydrogen bond acceptors John Mayfield
• 2021/11/26 Re: [Cdk-user] Question on CDK hydrogen bond acceptors Andres Fernando Bernal Escobar
• 2021/11/26 Re: [Cdk-user] Question on CDK hydrogen bond acceptors John Mayfield
• 2021/11/25 [Cdk-user] MMFF94 based energy minimizer Lochana Menikarachchi
• 2021/11/24 Re: [Cdk-user] Question on CDK hydrogen bond acceptors Andres Fernando Bernal Escobar
• 2021/11/23 [Cdk-user] CDK 20th anniversary symposium. Registration now open. Christoph Steinbeck
• 2021/11/23 Re: [Cdk-user] how to split a molecule into target substructure at specified positions biotech7
• 2021/11/23 Re: [Cdk-user] Question on CDK hydrogen bond acceptors John Mayfield
• 2021/11/23 Re: [Cdk-user] how to split a molecule into target substructure at specified positions John Mayfield
• 2021/11/20 [Cdk-user] how to split a molecule into target substructure at specified positions biotech7
• 2021/10/15 Re: [Cdk-user] Depiction of structure Christoph Steinbeck
• 2021/10/15 [Cdk-user] Question on CDK hydrogen bond acceptors Guillermo Restrepo
• 2021/10/05 Re: [Cdk-user] Support for chemical standardization Egon Willighagen
• 2021/10/05 Re: [Cdk-user] Support for chemical standardization John Mayfield
• 2021/09/27 [Cdk-user] Support for chemical standardization Staffan Arvidsson McShane
• 2021/09/10 [Cdk-user] MoleculeViewer2D not in 2.5 version? Krishna Mohan
• 2021/08/11 Re: [Cdk-user] New dates for CDK 20th anniversary workshop in 2022 with poll for interest Christoph Steinbeck
• 2021/08/07 [Cdk-user] CDK via Bioclipse/Bacting in Python and on Google Collab with pybacting Egon Willighagen
• 2021/08/02 [Cdk-user] New dates for CDK 20th anniversary workshop in 2022 with poll for interest Christoph Steinbeck
• 2021/03/28 Re: [Cdk-user] Mol2 file to SMILES Sub Jae Shin
• 2021/03/28 Re: [Cdk-user] Mol2 file to SMILES John Mayfield
• 2021/03/26 Re: [Cdk-user] Mol2 file to SMILES John Mayfield
• 2021/03/23 Re: [Cdk-user] Mol2 file to SMILES Stesycki, Manuel
• 2021/03/23 [Cdk-user] Mol2 file to SMILES Sub Jae Shin
• 2021/01/28 [Cdk-user] chemfp 3.5 available Andrew Dalke
• 2021/01/20 Re: [Cdk-user] CDK support in chemfp 3.5b1 Egon Willighagen
• 2021/01/20 Re: [Cdk-user] CDK support in chemfp 3.5b1 Andrew Dalke
• 2021/01/19 Re: [Cdk-user] CDK support in chemfp 3.5b1 Egon Willighagen
• 2021/01/19 Re: [Cdk-user] CDK support in chemfp 3.5b1 Andrew Dalke
• 2021/01/19 Re: [Cdk-user] CDK support in chemfp 3.5b1 Egon Willighagen
• 2021/01/19 [Cdk-user] CDK support in chemfp 3.5b1 Andrew Dalke
• 2021/01/14 Re: [Cdk-user] Insight regarding MolecularFormulaGenerator, SmilesGenerator, and relation to Isomers Christoph Steinbeck
• 2021/01/14 Re: [Cdk-user] Insight regarding MolecularFormulaGenerator, SmilesGenerator, and relation to Isomers Jack
• 2021/01/14 Re: [Cdk-user] Insight regarding MolecularFormulaGenerator, SmilesGenerator, and relation to Isomers Christoph Steinbeck
• 2021/01/13 [Cdk-user] Insight regarding MolecularFormulaGenerator, SmilesGenerator, and relation to Isomers Jack
• 2020/12/30 [Cdk-user] How to verify the installation of cdk-2.0.jar is correct or wrong? Winod Dhamnekar
• 2020/12/30 Re: [Cdk-user] How to install Chemistry development kit after installing apache-maven-3.6.3 John Mayfield
• 2020/12/30 Re: [Cdk-user] What are the contents of pom.xml file to install cdk-2.0.jar after installing apache maven? Egon Willighagen
• 2020/12/30 [Cdk-user] What are the contents of pom.xml file to install cdk-2.0.jar after installing apache maven? Winod Dhamnekar

• Earlier messages