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v3.5.0 (2022-01-01)

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@sobolevnrm sobolevnrm released this 01 Jan 20:34
· 139 commits to master since this release
c48a97a

Fixes

  • Addressed problem where critical failures are missed in testing (#262). This doesn't represent a change to the (documented) API but will change functionality for external code that isn't ready to handle the raised error.
  • Fixed calculation of non-integer charge (#264).
  • Fixed problem with missing RNA phosphate oxygens (#267).
  • Fixed problem with non-optimal hydrogen bond orientation for non-bonded atoms; mainly affects water orientation. (#9).

Changes

  • Supressed excessive "Tetrahedral hydrogen reconstruction not available for nucleic acids" warnings (#253).
  • Increased verbosity of output (warnings and information) for missing and reconstructed atoms.
  • Standardized testing and output for troubleshooting with non-integer residue charges.
  • Added HG1 as alternate name for serine hydroxyl hydrogen (#214).
  • Removed non-functional command line version of psize (#181).
  • Provided clearer error messages for unsupported MOL2 bond types (#178).
  • Added --run-long option to tests and cleaned up test warning messages.
  • Updated list of visualization tools to include NGL Viewer (#38).
  • Updated documentation to warn users against using more than one ligand in calculations (#23).