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  • Committed [r1028]

    Allow excessReactantConc on PTs as well as on P...

  • Posted a comment on ticket #935 on Open Babel

    When O=c1ccnc(=O)n1O is used as SMARTS (as with the commandline -s option) it matches...

  • Committed [r1023]
  • Committed [r1022]

    Option to specify excess reactant concentration...

  • Committed [r1003]

    Add QA baseline directory string for LINUX64 to...

  • Committed [r1002]

    Optionally do Chebyshev fitting for all bath ga...

  • Committed [r1001]

    Output hindered rotor debug structures also as ...

  • Committed [r995]
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