MehmetAzizYirik/MAYGEN issues and pull requests

#122 - Update maven.yml

Pull Request - State: closed - Opened by javadev over 1 year ago - 2 comments

#121 - Reused SDFWriter from CDK.

Pull Request - State: closed - Opened by javadev almost 2 years ago - 5 comments

#120 - Cdk 2.8 was released

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

#119 - Syncronyzation classes and unit tests with cdk.

Pull Request - State: closed - Opened by javadev over 2 years ago - 3 comments

#118 - Added MaygenConsole class.

Pull Request - State: closed - Opened by javadev over 2 years ago - 3 comments

#117 - Added more unit tests.

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

#116 - Replaced commons-lang3 dependency with utility class.

Pull Request - State: closed - Opened by javadev over 2 years ago - 3 comments

#115 - Add structure filters

Issue - State: open - Opened by boglet almost 3 years ago - 1 comment
Labels: enhancement

#114 - Bump from cdk 2.5 to 2.6.

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

#113 - Fixed sonar warnings.

Pull Request - State: closed - Opened by javadev almost 3 years ago - 6 comments

#112 - Fixed sonar warnings, improved badge links.

Pull Request - State: closed - Opened by javadev almost 3 years ago - 4 comments

#111 - Fixed pom.xml.

Pull Request - State: closed - Opened by javadev almost 3 years ago - 2 comments

#110 - Renamed MAYGEN class, added javadocs.

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

#109 - Fixed sonar warnings.

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

#108 - Changed class visibility.

Pull Request - State: closed - Opened by javadev almost 3 years ago - 2 comments

#107 - Fixed sonarcloud warnings.

Pull Request - State: closed - Opened by javadev almost 3 years ago - 2 comments

#106 - Added support for boundaries checks.

Pull Request - State: closed - Opened by javadev almost 3 years ago - 2 comments

#105 - Added support for boundaries arguments.

Pull Request - State: closed - Opened by javadev almost 3 years ago - 2 comments

#104 - Improved BoundaryConditions class.

Pull Request - State: closed - Opened by javadev almost 3 years ago - 2 comments

#103 - There is no generated file for only -o key.

Issue - State: closed - Opened by javadev almost 3 years ago

#102 - Console output for -smi is not working

Issue - State: closed - Opened by javadev almost 3 years ago

#101 - Fixed console output for smi, added -sdf for only -o key.

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

#100 - Fixed static valences variable.

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

#99 - Improved elements support.

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

#98 - Create SECURITY.md

Pull Request - State: closed - Opened by javadev about 3 years ago - 2 comments

#97 - Added codeql for security scans.

Pull Request - State: closed - Opened by javadev about 3 years ago - 2 comments

#96 - Fixed sonarcloud warnings.

Pull Request - State: closed - Opened by javadev about 3 years ago - 2 comments

#95 - Added fuzzy formula support.

Pull Request - State: closed - Opened by javadev about 3 years ago - 2 comments

#94 - Revert to the former version

Pull Request - State: closed - Opened by MehmetAzizYirik about 3 years ago - 1 comment

#93 - Fixed code analysis warnings.

Pull Request - State: closed - Opened by javadev about 3 years ago - 1 comment

#92 - Fixed code analysis warnings.

Pull Request - State: closed - Opened by javadev about 3 years ago - 1 comment

#91 - Added fuzzy formula support.

Pull Request - State: closed - Opened by javadev about 3 years ago - 2 comments

#90 - Fuzzy Maygen

Pull Request - State: closed - Opened by MehmetAzizYirik about 3 years ago - 1 comment

#89 - Fixed sonarcloud warnings.

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

#88 - Added logo.

Pull Request - State: closed - Opened by javadev about 3 years ago - 2 comments

#87 - Added logo.

Pull Request - State: closed - Opened by javadev about 3 years ago - 1 comment

#86 - Added logo.

Pull Request - State: closed - Opened by javadev about 3 years ago - 2 comments

#85 - Fixed help message.

Pull Request - State: closed - Opened by javadev about 3 years ago - 2 comments

#84 - Added version 1.8 to the MAYGEN and citation.cff.

Pull Request - State: closed - Opened by javadev about 3 years ago - 2 comments

#83 - feature suggestion: extend consideration of stereo chemistry

Issue - State: open - Opened by nbehrnd about 3 years ago - 1 comment
Labels: enhancement

#82 - feature suggest: extend export of .sdf

Issue - State: open - Opened by nbehrnd about 3 years ago
Labels: enhancement

#81 - feature suggestion: move version information, add help option

Issue - State: closed - Opened by nbehrnd about 3 years ago - 5 comments
Labels: enhancement

#80 - Fixed sonarcloud warnings.

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

#79 - Added support for OnSm formulae, SMILESWriter, SDFWriter and multithread mode.

Pull Request - State: closed - Opened by javadev about 3 years ago - 2 comments

#78 - Updates on functions for OnSm formulae, SMILESWriter, SDFWriter and multithread mode.

Pull Request - State: closed - Opened by MehmetAzizYirik about 3 years ago - 2 comments

#77 - Fixed sdf generation in multithread

Pull Request - State: closed - Opened by javadev about 3 years ago - 2 comments

#76 - Option to constraint generation to contain specific substructures

Issue - State: open - Opened by chaileon about 3 years ago - 1 comment
Labels: enhancement

#75 - Add an option to filter invalid valences

Issue - State: closed - Opened by jasondbiggs about 3 years ago - 6 comments
Labels: bug

#74 - Fixed sdf generation in multithread

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

#73 - Readme instructions list wrong option

Issue - State: closed - Opened by jasondbiggs about 3 years ago - 1 comment

#72 - Fix sdf generation in multithread

Pull Request - State: closed - Opened by MehmetAzizYirik about 3 years ago - 1 comment

#71 - Fixed coordinates check.

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

#70 - Fixed sonarcloud warnings.

Pull Request - State: closed - Opened by javadev about 3 years ago - 2 comments

#69 - Paralellization, -m, does not work properly in V1.7.

Issue - State: closed - Opened by MehmetAzizYirik about 3 years ago - 4 comments
Labels: bug

#68 - MAYGEN generates wrong valences

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

#67 - Fixed duplicates, fixed idea warnings.

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

#66 - SDF generation issue

Issue - State: closed - Opened by Saikat248 about 3 years ago - 4 comments

#65 - Changed static method run in HydrogenDistributor with non-static.

Pull Request - State: closed - Opened by javadev about 3 years ago - 2 comments

#64 - Added travis-ci. Moved sonarcloud to the travis.

Pull Request - State: closed - Opened by javadev about 3 years ago - 2 comments

#63 - Fixed javadocs with license, improved jar combiner maven plugin.

Pull Request - State: closed - Opened by javadev about 3 years ago - 1 comment

#62 - Fixed javadocs with license, improved jar combiner maven plugin.

Pull Request - State: closed - Opened by javadev about 3 years ago

#61 - Update maven.yml

Pull Request - State: closed - Opened by javadev about 3 years ago - 1 comment

#60 - Added trigger actions for pull request.

Pull Request - State: closed - Opened by javadev about 3 years ago

#59 - Fixed Generation compilation.

Pull Request - State: closed - Opened by javadev about 3 years ago - 1 comment

#58 - Fixed unnecessary throws declarations.

Pull Request - State: closed - Opened by javadev about 3 years ago

#57 - Added warning message for generated smi file: Sn formula is not supported.

Pull Request - State: closed - Opened by javadev about 3 years ago

#56 - Fixed javadoc and package name.

Pull Request - State: closed - Opened by javadev about 3 years ago

#55 - Replace threadlocal

Pull Request - State: closed - Opened by javadev about 3 years ago

#54 - Added pom.xml, cmd and link for library in maven central repository.

Pull Request - State: closed - Opened by javadev about 3 years ago

#53 - Fixed SDF index generation.

Pull Request - State: closed - Opened by javadev about 3 years ago

#52 - Small changes

Pull Request - State: closed - Opened by MehmetAzizYirik about 3 years ago

#51 - Fixed number of threads in sequence mode.

Pull Request - State: closed - Opened by javadev about 3 years ago

#50 - The number of threads is not as expected.

Issue - State: closed - Opened by MehmetAzizYirik about 3 years ago
Labels: bug

#49 - Fixed SDF file generation in multi thread mode.

Pull Request - State: closed - Opened by javadev about 3 years ago

#48 - number of threads -> 79

Issue - State: closed - Opened by jincho1 about 3 years ago - 5 comments
Labels: bug

#47 - Added smiles output

Pull Request - State: closed - Opened by javadev about 3 years ago - 1 comment

#46 - Added scope test for junit.

Pull Request - State: closed - Opened by javadev about 3 years ago

#45 - generating output sdf

Issue - State: closed - Opened by jincho1 about 3 years ago - 3 comments

#44 - added smiles output

Pull Request - State: closed - Opened by mSorok about 3 years ago - 13 comments