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FragIt v1.8.0 Release Notes
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@cstein cstein released this 22 Nov 11:59
· 65 commits to master since this release
fragit-1.8.0
63124f4

This major update brings several quality of life
improvements in FragIt.

  • Now full (automated) testing of multiple python
    versions (2.7, 3.5 and 3.6 as we speak) coupled
    with multiple (master and 2.4.1 release) versions
    of openbabel

  • includes preliminary fixes for the upcoming openbabel
    2.5 release (no idea when it is due) specifically
    regarding OBElementsTable and implicit valence info
    which was relocated in the openbabel API.

  • It is now possible to show the charges of fragments
    in PyMol. The command

    ColorFragments charge

    in the PyMol terminal will color the fragments with
    red and blue for negative and positive charges of the
    fragments, respectively.

  • FragIt now dumps it's input file in standard output
    so one can actually see the options being used. This
    is mainly to be inline with other programs and to
    make sure users understand what options were set.

  • FragIt now correctly warns people using explicit
    fragmentation points in combination with metal atoms
    that atoms are shifted around. This procedure has
    not been completely automated.

  • A lot of internal API documentation stuff happened.

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