DIR-4162

Six tautomer perception properties, CARBONASDONOR, AMIDES, MAKEALLSP2ACCEPTORS, CHARGETAUTOMERS, TAUTOMERIZEHYDISOTOPES and ENHANCEMENTS2023, are added in the Direct Global Environment. These options can be set persistently in Direct by using the mdlaux.setproperty() procedure as well as temporarily in the current Oracle session by using mdlaux.setflags(). The default values of these options are ACCEPTOR13, DOALL, TRUE, FALSE, TRUE and FALSE respectively.

DIR-4164

A new option "onlyinfieldsfile" is added to the importSDfile utility to allow importing only specific data fields from the SDFile into the database. The new option extends the "fields" option.  When specified, the utility restricts the import of data to the fields specified in the fields mapping file set by the "fields" option.

DIR-4176

A new property ENHANCEDSTEREOSMI is added to the Direct Global Environment to control the creation of SMILES from structures with enhanced stereochemistry. When the property is set, and the input molecule contains enhanced stereochemistry, the output of the BIOVIA Direct smiles and mdlaux.smiles operators will include the enhanced stereochemistry extensions. When the property is unset, and the input molecule contains enhanced stereochemistry, the operators will return NULL as in previous Direct versions. By default, this property is unset.

DIR-4244

A problem perceiving aromaticity of six-member rings containing atoms such as sulfur or phosphorus with alternating single and double bonds, has been corrected. In previous releases, the perceived aromaticity could depend on the positioning of the double bonds. Now, the aromaticity is perceived identically, regardless of the double bond positions. A previous fix in the 2019 release resolved the issue only partially. This issue is also fixed in BIOVIA Direct 2022 SP1 HF2 (DIR-4251).

DIR-4257

The Direct installation guide now includes the request to remove the literal Oracle password from the 'mkdirect.sql' installation script file after the installation is completed.

DIR-4213

The rxnimage operator and mdlaux.rxnimage function no longer fail to render the reagents of a reaction.

DIR-4216

A memory leak is fixed that caused a crash on particular molecules with zero-order bonds when either registering, or searching, or running mdlaux.scanindex().

DIR-4228

Direct no longer allows the registration of structures with incorrectly defined crossing bonds in the SGroup data.

DIR-4236

Fixed a bug that a substructure search using a query string in HELM format which includes [Pyl] or [seC] residues may not return matching SCSR records.

DIR-4256

The 'mkdirect.sql' installation script no longer provides a default password for the Oracle account that owns the Direct objects.

DIR-4208

The list of flexmatch switches corresponding to exact match and polymer searches is now complete in the Chemical Representation Guide. Previously, the lists were missing the END switch.

DIR-4230

The documentation on setting up and starting a secure extproc listener on the Linux platform was extended with details.  

DIR-4262

Following the changes in DIR-4256, the need to provide a password for the Direct Oracle account in the installation script 'mkdirect.sql' is now documented.