This release extends the capabilities of FastROCS TK to allow for 2 types of alternative starting points: user-defined starts and starts at heavy atoms.
The FastROCS TK algorithm involves optimizing each overlaid query and database molecule by shape. Previously, the optimization had been performed for 4 orientations of each database molecule around its principle axes of inertia.
User-defined starts allow users to input starting coordinates directly. The database molecule is now translated to each starting position and the 4 inertial poses are optimized.
Starts at heavy atoms translate each database molecule to each heavy atom plus the center of mass of the query molecule. Again, the 4 inertial poses are optimized at each translation.
A new function, OEFastROCSGetNumDevices, has been added that returns the number of GPUs currently visible. Since no FastROCS TK objects are required, it can be used to probe a system prior to running any queries.
A new function, OEIsDatabasePrepared, has been added to check whether a database file has already been run through OEPrepareFastROCSMol. This is useful for ensuring that a database file has been prepared and also saves time by preventing it from being prepared twice. OpenEye recommends preparing all large databases in order to benefit from significantly faster OEShapeDatabase.Open times.
The cutoffs in FastROCS TK now support the retrieval of all scores less than or equal to the desired cutoff. See OEShapeDatabaseOptions.SetCutoffLT.