- mmCIF writing support.
- Added a SaveSDF function (avoids having to use SaveEntity to save an SDF
- Support for reading EM resolution from mmCIF files in MMCifInfo.
- Chemical components marked as obsoleted or reserved (which will never be
used in the PDB, namely DRG, INH, LIG and the range 01 - 99) can now be
optionally excluded from the compound library (see the -o and -r arguments
to the chemdict_tool).
- The number of symmetries explored in the ligand scoring can now be limited
with the max_symmetries argument. Compounds with too many symmetries will
be treated like they are not matching, and reported as unassigned with the
new 'symmetries' reason. This allows avoiding extremely long execution
times with some highly symmetrical ligands.
- Several bug fixes and improvements.
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