The OELibraryGen class checks the connectivity of each
generated product. If any of the atom pairs of a product is connected by
more then one bond, for example in molecule C1C, then that product is
rejected and not returned by the OELibraryGen.GetProducts
Fixed a bug that would invalidate an atom iterator after deleting
the atom the iterator currently points at. This would only occur on
molecules that already had deleted atoms when the iterator was
constructed from a GetAtoms method that takes a predicate.
OEAddMols will now set the dimension of the left
hand side to the dimension of the right hand side if the dimension of
the left hand side is zero. This allows an empty molecule to be used to
accumulate 3 dimensional molecule without losing the dimension.
Fixed a bug in the procedure for generating atom names for PDB files
that could cause a crash when some atoms have very high atom
Added an OERMSD overload to accept two
OEMolBase objects and an array of double and
throw an error to protect against implicit casts to boolean in Python.
OECopyCrystalSymmetry now follows standard OpenEye guidelines for
argument position and naming to always have the output parameter
first. This is an API breaking change,
code that previously used OECopyCrystalSymmetry
will no longer work.
Slightly reduced memory footprint of symmetry operations.
Crystal spacegroup names from PDB files are now handled more robustly when
searching for CCP4 long and short names.
Added symmetry operations for the P21/n space group.
The OEPredIter increment and decrement methods
will now always move the underlying iterator before checking the
validity of the underlying iterator. This fixed the OEChem bug that
invalidated an atom iterator after the current atom was deleted.
Fixed a memory leak inside OEIter.Push that
takes a predicate.
OECopyBaseData used to call Clear on the
destination object before copying the data. This could clear an entire
molecule instead of the just the generic
data. OECopyBaseData will now only delete the
existing generic data.