Running GPU Similarity Searches

Experimental CUDA Tanimoto similarity search is implemented via the CuPy library.

Important

Be sure to have CuPy properly installed before using this feature.

Use the similarity function in the FPSim2CudaEngine class to run a Tanimoto similarity search:

from FPSim2 import FPSim2CudaEngine

fp_filename = 'chembl_35_v0.6.0.h5'
fpce = FPSim2CudaEngine(fp_filename)

query = 'CC(=O)Oc1ccccc1C(=O)O'
results = fpce.similarity(query, threshold=0.7)