Ecosyste.ms: Issues

An open API service for providing issue and pull request metadata for open source projects.

GitHub / cdk/cdk issues and pull requests

#933 - Flipped stereochemistry for Glucose using `InChiToStructure`

Issue - State: closed - Opened by MaybeJustJames about 2 years ago - 4 comments

#932 - Remove redundant convention from the CML, there is a CDKConvention wh…

Pull Request - State: closed - Opened by johnmay about 2 years ago - 2 comments

#931 - javadoc taglet issue

Issue - State: closed - Opened by uli-f about 2 years ago - 10 comments

#930 - AminoAcidCountDescriptor logs warning when instantiated

Issue - State: closed - Opened by StaffanArvidsson about 2 years ago - 5 comments

#929 - ArrayOutOfBoundsException at org.openscience.cdk.graph.InitialCycles

Issue - State: closed - Opened by uli-f about 2 years ago - 7 comments
Labels: hard

#928 - Reaction arrows

Pull Request - State: closed - Opened by johnmay about 2 years ago - 1 comment

#927 - Additional reaction arrow types.

Pull Request - State: closed - Opened by johnmay about 2 years ago - 1 comment

#925 - NPE in getInChIToStructure for radioactive elements

Issue - State: closed - Opened by alev000 about 2 years ago - 2 comments

#924 - added javadoc for some methods, re-factored a few methods to avoid co…

Pull Request - State: closed - Opened by uli-f about 2 years ago

#923 - maven goal javadoc:javadoc gives warnings

Issue - State: closed - Opened by uli-f about 2 years ago - 6 comments

#922 - SmartsPattern can't apply regex for rings.

Issue - State: closed - Opened by Le0nT1 about 2 years ago - 3 comments

#921 - added more test cases

Pull Request - State: closed - Opened by uli-f about 2 years ago - 1 comment

#920 - NPE in CDKAtomTypeMatcher

Issue - State: closed - Opened by uli-f about 2 years ago - 1 comment

#919 - added test case in CDKAtomTypeMatcherFilesTest that gives rise to an NPE

Pull Request - State: open - Opened by uli-f about 2 years ago - 13 comments

#918 - added more test cases

Pull Request - State: closed - Opened by uli-f about 2 years ago

#917 - added two test cases; reverted system.err to logger output; commented…

Pull Request - State: closed - Opened by uli-f about 2 years ago

#916 - Add transform/SMIRKS support to CDK.

Pull Request - State: open - Opened by johnmay about 2 years ago - 89 comments

#915 - a minimized set of JARs for rCDK

Issue - State: closed - Opened by zachcp about 2 years ago - 6 comments

#914 - breaking change in SeedGenerator?

Issue - State: closed - Opened by uli-f about 2 years ago - 15 comments

#913 - added test cases to SeedGeneratorTest

Pull Request - State: closed - Opened by uli-f about 2 years ago - 2 comments

#912 - Update sonatype params

Issue - State: closed - Opened by johnmay about 2 years ago

#911 - Get the bundled JAR size under control

Issue - State: open - Opened by johnmay about 2 years ago - 11 comments

#910 - Remove xerces

Issue - State: closed - Opened by johnmay about 2 years ago - 2 comments

#909 - Critical: Build blocked by custom taglets

Issue - State: closed - Opened by johnmay about 2 years ago - 8 comments
Labels: critical

#908 - Fix Taglets

Issue - State: closed - Opened by johnmay about 2 years ago - 1 comment

#907 - freehep (graphics) and cmlxom include Junit4 as a compile time depend…

Pull Request - State: closed - Opened by johnmay about 2 years ago - 1 comment

#906 - freehep (graphics) and cmlxom include Junit4 as a compile time depend…

Pull Request - State: closed - Opened by johnmay about 2 years ago

#905 - A subtle bug introduced by a SonarCloud suggestion in ModelBuilder. 1…

Pull Request - State: closed - Opened by johnmay about 2 years ago - 1 comment

#904 - re-introduced CloneNotSupportedException to retain compatability for …

Pull Request - State: closed - Opened by uli-f about 2 years ago - 2 comments

#902 - ModelBuilder3DTest regression

Issue - State: closed - Opened by johnmay about 2 years ago - 2 comments

#901 - Junit5

Pull Request - State: closed - Opened by johnmay about 2 years ago - 9 comments

#900 - Unique atoms

Pull Request - State: closed - Opened by johnmay about 2 years ago - 1 comment

#899 - renaming main/master from master to main

Issue - State: closed - Opened by egonw about 2 years ago - 4 comments

#898 - Mocktio v4.8.0

Pull Request - State: closed - Opened by johnmay about 2 years ago - 1 comment

#897 - Two updated dependencies

Pull Request - State: closed - Opened by egonw about 2 years ago - 9 comments

#896 - SMARTS bits

Pull Request - State: closed - Opened by johnmay about 2 years ago - 6 comments

#895 - re-wrote tests for methods copy and extractSubstructure based on Hamc…

Pull Request - State: closed - Opened by uli-f about 2 years ago - 9 comments

#894 - jnainchi doesn't seem to work on darwin-aarch64

Issue - State: closed - Opened by slyrus about 2 years ago - 32 comments

#893 - - fixed a bug in AtomContainerManipulator.copy(IAtomContainer,IAtomCo…

Pull Request - State: closed - Opened by uli-f about 2 years ago - 1 comment

#892 - bumping Java language level

Issue - State: closed - Opened by uli-f about 2 years ago - 2 comments

#891 - - re-wrote extractSubstructure(IAtomContainer,int[]) to use extractSu…

Pull Request - State: closed - Opened by uli-f about 2 years ago

#890 - - improved javadocs for new copy method in AtomContainerManipulator

Pull Request - State: closed - Opened by uli-f about 2 years ago - 1 comment

#889 - Utilities for selecting a substructure of a molecule.

Pull Request - State: closed - Opened by johnmay about 2 years ago - 16 comments

#888 - added dedicated method newReaction() for instantiation of Reaction ob…

Pull Request - State: closed - Opened by uli-f about 2 years ago - 1 comment

#887 - question: worthwhile adding newReaction() to SilentChemObjectBuilder ?

Issue - State: closed - Opened by uli-f about 2 years ago - 2 comments

#878 - Improved CDK Log4J interactions

Pull Request - State: closed - Opened by johnmay over 2 years ago - 16 comments

#877 - swallowing exceptions in org.openscience.cdk.tools.LoggingToolFactory

Issue - State: closed - Opened by uli-f over 2 years ago - 3 comments

#873 - Exception in LoggingTool

Issue - State: closed - Opened by uli-f over 2 years ago - 39 comments

#864 - Update Apahe Jena to 4.5.0

Pull Request - State: closed - Opened by johnmay over 2 years ago - 2 comments

#839 - Additional stereo wedge checks and corner cases. We need to check the…

Pull Request - State: closed - Opened by johnmay almost 3 years ago - 1 comment

#837 - Sonar cloud

Pull Request - State: closed - Opened by johnmay almost 3 years ago - 5 comments

#831 - HoseCode QSAR

Issue - State: closed - Opened by johnmay almost 3 years ago - 1 comment

#828 - Fix issue with hose code nesting

Pull Request - State: closed - Opened by johnmay almost 3 years ago - 17 comments

#825 - ponder about using parameterized tests to use builder

Issue - State: open - Opened by egonw almost 3 years ago - 4 comments
Labels: TBD

#823 - CDK v3.0 Roadmap

Issue - State: open - Opened by johnmay almost 3 years ago - 19 comments

#748 - Update to Apache Jena 4.2

Pull Request - State: closed - Opened by egonw about 3 years ago - 18 comments

#707 - how to use the CDKConstant ACDLABS_LABEL in terms of molecule numbering?

Issue - State: closed - Opened by biotech7 almost 4 years ago - 15 comments

#626 - CDK modules as Java modules?

Issue - State: open - Opened by tomas-pluskal over 4 years ago - 27 comments
Labels: feature request

#588 - HOSE codes wrong

Issue - State: closed - Opened by stefhk3 over 5 years ago - 12 comments
Labels: bug