How to estimate the memory need for the Structure Cache?
Typically 1 million drug-like structures consume around 100 MB memory in the structure cache of JChem. Note: although JChem can drop the least recently used table from the structure cache if low on memory, it is recommended that all structure tables should fit in the cache (as cache loading can take a considerable amount of time). When estimating the memory need simply sum the number of rows in the tables. The following table shows typical memory needs in a benchmark test: Test specifications: Number of molecules: 3,003,012 Fingerprint size: 16*32=512 bits Average SMILES length per molecule: 37.8 Memory consumption: 277.01 MB Caching time*: 159.2 seconds * The test configuration was exactly the same as in the cartridge benchmark. Memory need increases with the number of molecules,the size of fingerprints, and the average SMILES string size. The following approximation can be used: Memory_need [bytes] = Number_of_molecules * (0.5*Average_smiles_length[characters] + Fingerprint_size[bits
