diff --git a/CHANGELOG.txt b/CHANGELOG.txt index e5d0074ca2462368626408abbf108acca6ddbbac..a0d16dbff43286306956d7b3f6259839a8219122 100644 --- a/CHANGELOG.txt +++ b/CHANGELOG.txt @@ -7,11 +7,29 @@ Changes in Release x.x.x * Changed default value of '--rmsd-assignment' to False for ligand scoring * Added 'full_bs_search' argument in ligand scoring to optionally speed up computations in large complexes. - the number of model binding sites * SEQRES information is now read from the entity_poly_seq category in mmCIF. The canonical as well as semi-canonical (with 3 letter-codes in bracket) SEQRES are now available from the MMCifInfo object. The (Get|Set)ReadCanonicalSeqRes (Get|Set)ReadSeqRes methods no longer exist. + * Disabled numpy support in C++ layer to simplify build system. Some exotic + OST functionality directly accessed Python numpy arrays from the C++ layer + which required to compile against numpy headers. + * Introduce GDT score which is equivalent to LGA (99.2% of CASP15 TS models + score within 3 GDTTS points when compared to LGA results). + Oligo/RNA support comes for free when using the ost.mol.alg.scoring.Scorer + object. + * Rigid superposition based scores (RMSD, GDT) in ost.mol.alg.scoring.Scorer + now use RMSD based chain mapping when scoring oligos. + * Ligand scoring refactoring. lDDT-PLI and symmetry corrected RMSD are now + completely separated. + * Added model contacts in lDDT. lDDT is not symmetric in a sense that + added/wrong contacts in the model do not penalize the score. lDDT now comes + with a flag to add such contacts, i.e. contacts between atom pairs in the + model that are within the specified lDDT threshold (usually 15A), IF the + respective atom pair is also present in the target. + * lDDT-PLI can optionally use the new added mdl contacts feature. Think of + nasty loops that interact with the ligand in the model which would not be + penalized by classic lDDT! * Several bug fixes and improvements. Changes in Release 2.7.0