[buster-discuss] New Global Phasing software release with new features, updates, improvements and fixes to Grade2, Pipedream and BUSTER

[BUSTER Developers]

Dear BUSTER user,

     We are pleased to announce a new release of our software - including
new features, updates, improvements and fixes to Grade2, Pipedream and
BUSTER. Full Release Notes are available at

  https://www.globalphasing.com/buster/ReleaseNotes/ReleaseNotes-BUSTER_snapshot_20230614.txt

with a shortlist of highlights as follows.

     The Grade2 restraint generator has seen significant improvements to
help users with the generation of highly consistent schematic 2D molecular
diagram pictures (SVG files) and with atom naming (e.g. a facility for
basing atom names of a new compound on those of an "antecedent", i.e. a
previously defined similar compound). Atom IDs can now be based on the atom
order in the canonical SMILES or InChI. The generation of correct restraints
for SF5 has been made possible, and chiral non-carbon atoms are now handled.

     Grade2 has also been modified in order to be compatible with the large 
alterations to the CSD directory structure made in the April 2023 CSD 
release. The fix allows Grade2 to work with both the new CSD release and
previous ones, provided the environment variable BDG_TOOL_MOGUL is set, as
explained in the Grade2 Installation documentation.

     Pipedream will now fully hydrogenate both the protein and ligand(s)
after ligand fitting with Rhofit and prior to post-refinement, if high
enough resolution data are available. It also simplifies the handling of
multimers at the stage of initial placement and allows a fallback to 
available CCP4 restraint dictionaries if none has been specified by the
user.

     Several improvements and fixes in BUSTER involve the hydrogenation step
using Reduce and the subsequent fixes needed to deal with incorrect hydrogen
atoms arising in covalent linkages and/or protonated restraint dictionaries.
A new tool for automatic association of linkage restraints based purely on
atom type is made available for assessment and testing.


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Please remember that these highlights are only a condensed summary of the
much more extensive information given in the Release Notes referred to at
the beginning of this announcement, that you are urged to consult in full.
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As always, we kindly ask that support requests and feedback be sent to our
developers' mailing lists:

       buster-develop at globalphasing.com

rather than to individual developers.


     With best wishes,

The Global Phasing developers