Improvements, deprecations

• Wedge Error Checker was replaced by Incorrect Tetrahedral Stereo, Non-standard Wedge Scheme , and Non-stereo Wedge Bond checkers.

• Wedge Error Checker is deprecated.

Improvements

• Additional improvements in Wedge Error Checker and Clean Wedge Fixer.

API changes

• chemaxon.checkers.runner.BasicCheckerRunner was removed from the public API. Use AdvancedCheckerRunner.

Bugfixes

• Wedge Error Checker didn't detect non-stereo wiggly bonds.

Improvements

• Clean Wedge Fixer converts non-stereo wiggly bonds to single bonds.

Bugfixes

• Solvent Checker threw exception if input molecule couldn't be converted to SMILES format.

New features

• New checker: Brackets Checker .

Bugfixes

• Wedge Error Checker didn't always agree with Wedge Clean Fixer. From now on the molecules fixed by Wedge Clean Fixer are accepted as correct by Wedge Error Checker.

Bugfixes

• Bond Angle Checker did not accept some bond angles as correct. Bonds connected to a ring were affected.

Bugfixes

• From now on Rare Element Checker will not detect deuterium (D) and tritium (T) as rare element.

Bugfixes

• Chiral Flag Error Checker did not report invalid chiral flag on achiral molecules.

New features and Improvements

• New checker: R-group Bridge Error Checker.

• R-group Attachment Error Fixer improvements:

  • removes superfluous attachment points,

  • can fix errors in R-group definitions having multiple equivalent candidates for the addition or removal of the attachment point(s),

  • can fix structures containing contracted abbreviated groups,

  • can handle R-group bridges.

Bugfixes

• Circular R-group Reference Checker failed to identify some circular references

• Missing R-group Checker did not identify unnumbered R-group as missing

New features and Improvements

• OCR Error Checker was improved, now it identifies optical structure recognition errors better

• "Discard OCR errors" option was removed from Structure Checker application and structurechecker command line application. Use OCR Error Checker.

Bugfixes

• Overlapping Bond Checker detected some non-overlapping bonds as overlapping [error report]

New features and Improvements

• Less invasive fix of bond length errors and bond angle errors with newly introduced Bond Length Fixer and Bond Angle Fixer.

Please visit this page for History of changes relating older Marvin versions.