Messages by Thread
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[Cdk-user] 2nd Line of Double Bond Misplaced
Velusamy Velu
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[Cdk-user] ANN: chemfp 4.2
Andrew Dalke
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[Cdk-user] jCompoundMapper and cdk
Andrew Dalke
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[Cdk-user] DepictionGenerator seems to createa dir named ?
Tim Dudgeon
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[Cdk-user] International Workshop on Open Molecular Informatics (IWOMI), 13.-17. May 2024, Schloss Korb, Bolzano, Italy
Christoph Steinbeck
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[Cdk-user] structure layout alignment
Uli Fechner
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[Cdk-user] clearing stereochemistry
Tim Dudgeon
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[Cdk-user] Reading V3000 SDF
Tim Dudgeon
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[Cdk-user] Generic Symbols
Velusamy Velu
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[Cdk-user] Aromaticity Detection
Velusamy Velu
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[Cdk-user] New CDK-Scaffold module
Jonas Schaub
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[Cdk-user] Clearing 3D coordinates before depiction
Tim Dudgeon
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[Cdk-user] Extended Fingerprint: what do the features represent?
Chong Kim San Allen via Cdk-user
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[Cdk-user] IUPAC name generation
Yong Gao
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[Cdk-user] 10:56,Null elements in atom/bond arrays
FB
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[Cdk-user] InChi LargeMolecules Switch
Tom Hubbard
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[Cdk-user] discrepancy between CDK results and fingerprint extracted directly from pubchem website
Yihan Wu
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[Cdk-user] Job Offer: Senior Data Scientist - Hit Discovery, AstraZeneca, Cambridge, UK
Christoph Steinbeck
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[Cdk-user] International Workshop on Open Molecular Information (IWOMI), 8.-12. May 2023, Schloss Korb, Italy
Christoph Steinbeck
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[Cdk-user] package-info.java
Uli Fechner
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[Cdk-user] Getting warning from AminoAcidCountDescriptor
Staffan Arvidsson McShane
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[Cdk-user] Help needed, NPM WebPack v3 => v5 migration
John Mayfield
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[Cdk-user] support for RXN and RDF
Uli Fechner
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[Cdk-user] atom to atom mapping for reactions
Uli Fechner
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[Cdk-user] feedback welcome: integrating SMIRKS into the mainline CDK library
Egon Willighagen
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[Cdk-user] New SNAPSHOTS repo
John Mayfield
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[Cdk-user] NoSuchAtomException when switching to AtomContainer2
Uli Fechner
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Re: [Cdk-user] using SmiFlavor.AtomAtomMapRenumber for canonical SMILES with mapping
John Mayfield
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[Cdk-user] Merge all IAtomContainers in an AtomContainerSet into a single IAtomContainer
Uli Fechner
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[Cdk-user] 'removing' radicals from AtomContainers
Uli Fechner
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[Cdk-user] Generation of FCFP Fingerprint
#NG WOON YEE# via Cdk-user
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[Cdk-user] SMILES with @@ to 3D layout
dpoly
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[Cdk-user] reaction smarts (i.e., smirks) support
Uli Fechner
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[Cdk-user] Unable to create isotope patterns from formulas with non-default isotopes
Rob Smith
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[Cdk-user] Layout for Haworth and Fischer projections
dpoly
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Re: [Cdk-user] About CDK and point groups
John Mayfield
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[Cdk-user] Registration ending soon for CDK 20th anniversary symposium on Schloss Korb near Bolzano, Italy, from 4. - 8. April 2022.
Christoph Steinbeck
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[Cdk-user] MMFF94 based energy minimizer
Lochana Menikarachchi
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[Cdk-user] CDK 20th anniversary symposium. Registration now open.
Christoph Steinbeck
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[Cdk-user] how to split a molecule into target substructure at specified positions
biotech7
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Re: [Cdk-user] Depiction of structure
Christoph Steinbeck
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[Cdk-user] Question on CDK hydrogen bond acceptors
Guillermo Restrepo
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[Cdk-user] Support for chemical standardization
Staffan Arvidsson McShane
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[Cdk-user] MoleculeViewer2D not in 2.5 version?
Krishna Mohan
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[Cdk-user] CDK via Bioclipse/Bacting in Python and on Google Collab with pybacting
Egon Willighagen
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[Cdk-user] New dates for CDK 20th anniversary workshop in 2022 with poll for interest
Christoph Steinbeck
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[Cdk-user] Mol2 file to SMILES
Sub Jae Shin
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[Cdk-user] chemfp 3.5 available
Andrew Dalke
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[Cdk-user] Insight regarding MolecularFormulaGenerator, SmilesGenerator, and relation to Isomers
Jack
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[Cdk-user] How to verify the installation of cdk-2.0.jar is correct or wrong?
Winod Dhamnekar
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[Cdk-user] What are the contents of pom.xml file to install cdk-2.0.jar after installing apache maven?
Winod Dhamnekar
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[Cdk-user] How to install Chemistry development kit after installing apache-maven-3.6.3
Winod Dhamnekar
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[Cdk-user] CDK 2.4 release date?
Daniel Katzel
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[Cdk-user] Wrong molecular formula?
Stesycki, Manuel
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[Cdk-user] experimental CDK support in chemfp
Andrew Dalke
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[Cdk-user] RDKit/Dragon Features that CDK Lacks
Contrebande via Cdk-user
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[Cdk-user] RDKit UGM Videos online
Christoph Steinbeck