OERegisterMolParameters. However, the function is now automatically called at link time alleviating the user from having to call this function in order to use molecules with
OEReadXYZFileuses the “Unichem” numeric convention for elements that don’t have a one or two-character IUPAC symbol.
Major bug fixes¶
OEPerceiveBondOrdersfunction is improved by:
distinguishing unsaturated allene (
C=C=C) from propyne (
assigning the double bond to a shorter of the bonds to a terminal oxygen in functional groups such as
Minor bug fixes¶
Hydrogen bond lengths for As, Ge, Se and Te elements are added to improve the 3D coordinates assigned for explicit hydrogens by
Memory leak was fixed in
Memory problem that occurred when reading molecules with large number of conformations was fixed by allocating memory from the heap rather than stack in such cases.
operator=(const OEMolBase &)on itself will no longer crash.