Spruce TK 1.4.0¶
A new method,
OECapBuilderOptions.SetForceCapping, has been added to enable capping even if it will result in a clash.
Two new methods,
OELoopBuilderOptions.GetBuildTails, have been added to set and get an option that controls whether to build tails when there is missing residues at the N- and C- termini.
OESuperPoseOptions_SiteHopperis now a supported superposition method in
OESuperpose, and can be set using
All Options classes have been modified to derive from
OEOptions. This affects classes:
Major bug fixes¶
An issue causing capping a non-standard residue to fail has been fixed.
An issue causing covalent ligands to have their covalent bond broken when there were alternate locations in the structure, has been fixed.
An issue causing side-chains to either not be built or being built in non-optimal configurations has been fixed.
An issue with pockets identifying liganded sites in
OEMakeDesignUnitFromPocketnot generating a proper design unit with a ligand bound in the identified site has been fixed.
Minor bug fixes¶
An issue causing the warning message ‘Truncated cap due to clash’ to appear when
OECapBuilderOptions.SetAllowTruncateis False has been fixed.
An issue caused by Heuristic score offset beeing added before comparing to original structure therefore unable to pick the more energy favorable conformation has been fixed.
An issue causing the gap finding code to mis-identify gaps in the protein structure due to residues with missing backbone atoms has been fixed. The function now removes these residues prior to gap detection inside
An issue caused by malformed
PDBHeader data, specifically with regards to REMARK 300 sections, has been fixed.