diff --git a/CHANGELOG.txt b/CHANGELOG.txt index 59676322b20b0606069f0ebbc183ab5b4ce2a04a..4ab5f8ca8196c8531c6322bb2594aafd382015b8 100644 --- a/CHANGELOG.txt +++ b/CHANGELOG.txt @@ -2,6 +2,18 @@ Changes in Release 2.x -------------------------------------------------------------------------------- * mmCIF writing support. + * Added a SaveSDF function (avoids having to use SaveEntity to save an SDF + file). + * 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 higly symmetrical ligands. * Several bug fixes and improvements. Changes in Release 2.6.1