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RELEASE.md

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1.5.1

  • chore(rp2erxn): handle different cmp IDs

1.5.0

  • chore!(main): change exit code when NoScopeMatrix is raised
  • chore(main): add WARNING when NoScopeMatrix is raised

1.4.3

  • feat: bring compatibility with Windows

1.4.2

  • ci: integrate CI toolkit
  • chore: switch to openjdk dependency

1.4.1

  • build: provide conda packaging
  • build: remove pip packaging
  • ci(publish): add github workflows for testing build and publishing
  • docs(readme): update
  • fix(setup.py): remove requirements file for unit tests

1.4.0

  • feat: rp2paths is now packaged!
  • fix: set maxstep argument default value to +inf (instead of 15)
  • style: improve PEP style, correct typos
  • docs: add "installation for developers" section
  • tests: refactor test scripts

1.3.3

  • Add an exception to handle the case when no scope matrix is produced
  • Add a test with an input that produces no scope matrix

1.3.2

  • In Docker environment, switch to Debian based image (brsynth/rdkit:debian)

1.3.1

  • In Docker environment, specify base image tag (brsynth/rdkit:alpine)

1.3.0

  • Add source into the docker image
  • Rename tests scripts

1.2.0

  • Add docker folder
  • Add tests for standalone and docker modes

1.1.0

  • Add Dockerfile
  • Add test folder

1.0.2

  • Add #!/ she-bang to make *.py executable

1.0.1

  • Documentation update
  • Update code to please numpy
  • Improve handling of rules and compounds IDs in dot files
  • Change default path the compounds-name file
  • Fix name rendering in output files