A new distance geometry-based, conformational space-sampling method has been added to Omega TK as a preliminary API. This approach opens up a new avenue for exploring conformer ensembles in Omega TK. Although the distance geometry-based sampling is slower than the traditional torsion driving-based approach, it works substantially better for ensemble generation of macrocyclic molecules. This sampling method can also be applied to linear and small ring-containing molecules.
Previously, FastROCS TK was available only in Python. This release extends support to C++ and Java. All classes, functions, and constants are wrapped and available for use. Several example scripts now have C++ and Java versions to showcase FastROCS TK functionalities. Additionally, users running FastROCS TK on Tesla GPUs will see a 10-30% speed-up over the previous version, depending on the system.
This release adds several improvements to the tautomer functionality in Quacpac TK. Tautomer handling in molecular modeling and cheminformatics usually includes three important functions:
This release provides new API to cover each of these use-cases. The algorithm has also been improved to handle memory usage when a large number of possible tautomeric forms are present.