OEChem TK 3.4.0¶
New preliminary APIs have been added for generating SMARTS patterns for atoms and bonds that can then be used to construct a molecule SMARTS query:
An issue has been fixed where the input flavor
OEIFlavor_MMCIF_NoAltLocfor ignoring alternate locations when reading an MMCIF file was not being accepted as a proper constant.
Minor bug fixes¶
Reaction mapping semantics for SMARTS queries which force the query mapping to the respective reactants or products in the target have been activated. Previously, reaction SMIRKS queries would hit either reactants or products regardless of the presence of the
>>. To restore the old behavior, remove the
>>from query patterns.
An issue with the
OEIsTermHeavyAtompredicate, which did not properly account for atom type and implicit or explicit hydrogen environments of the interrogated atom, has been fixed.
An issue in which the status of double ether bonds was not maintained when exported in V3000 format has been fixed.
An issue in which the nondefault output flavor flags could not be used with the
OEFormat_CXSMILESformat has been fixed.
An issue with buffer overrun for V2000 SDF parsing that could result in erroneous application of properties from prior parsed lines has been fixed.
An issue with stale OEGroup pointers that could result in a crash for molecule copy operations has been fixed.
An option has been added to the molcount.py example that allows use of an Omega-specific ContTest handling for Omega generated conformer inputs.
OESystem TK 3.3.1¶
Minor internal improvements have been made.