--- a +++ b/asv_bench/benchmarks/rdkit_fixer.py @@ -0,0 +1,40 @@ +import os +from rdkit import Chem + +from rdkit_fixer import (PreparePDBMol, + ExtractPocketAndLigand, + AtomListToSubMol) + +test_data_dir = os.path.join(os.path.dirname(os.path.abspath(__file__)), + '..', '..', 'test_data') + + +class BenchRdkitFixer(object): + """Spatial functions""" + + def setup(self): + self.mol = Chem.MolFromPDBFile('%s/5ar7.pdb' % test_data_dir) + + def time_prepare(self): + PreparePDBMol(self.mol) + + def peakmem_prepare(self): + self.time_prepare() + + def time_extract(self): + ExtractPocketAndLigand(self.mol) + + def peakmem_extract(self): + self.time_prepare() + + def time_submol_small(self): + AtomListToSubMol(self.mol, range(10)) + + def peakmem_submol_small(self): + self.time_submol_small() + + def time_submol_pocket(self): + AtomListToSubMol(self.mol, range(1000)) + + def peakmem_submol_pocket(self): + self.time_submol_pocket()