Skip to content

Latest commit

 

History

History
40 lines (31 loc) · 1.66 KB

CHANGELOG.md

File metadata and controls

40 lines (31 loc) · 1.66 KB
Raw

Molwitch API Changelog

0.6.3

  1. refactored InchiKeyBag into an interface and made Default and Binary implementations

0.6.2

  1. added new CtTable Clean Rule M SAL lines with atom positions < 1 are removed from the atom list
  2. MolSearcherFactory now returns an Optional<MolSearcher> to support not finding a searcher. Previously would throw NoSuchElementException.
  3. added new InchiKey object with helper methods to do exact vs inexact matching.
  4. log4j dependency updates
  5. removed jni-inchi dependency and now use jna-inchi which bumps inchi version from 1.03 to 1.06
  6. added direct mol file to inchi support.

0.6.1

  • internal version only

0.6.0

  1. removed Atom#getRadicalValue() since we also have Atom#getRadical()
  2. more improvements to CTFileCleaner now includes atom block cleanup
  3. First work on ChemicalDataStore
  4. Added a few more methods to ChemcialReaderFactory with format paramater
  5. Added toadded ChemicalImplFactory#createFromString(format, input) changed some other ChemicalFactory methods to use that instead.
  6. Changed some of the Chemical.parse() methods to use TextLineParser to read input as String including EOLs
  7. Changed some of the Chemical.parse(File ) methods to use InputStreamSupplier so we can take compressed files
  8. added ChemicalWriterImplFactory#writeAsString for performance improvements when we want to write out just as a String

0.5.9

  1. fixed spacing in CTFileCleaner STY lines which broke JSdraw

0.5.8

  1. CTFileCleaner enhancements to add clean up for DAT Sgroups

0.5.7

  1. CTFileCleaner bug fixes

0.5.2

  1. Added MolSearch and MolSearchFactory to do GraphIsoMorphism searches.
  2. Bug fixes