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.