diff --git a/3_difflinker_sample.py b/3_difflinker_sample.py index 3d979659..71d7a9c4 100644 --- a/3_difflinker_sample.py +++ b/3_difflinker_sample.py @@ -7,7 +7,7 @@ # change to the line below to reproduce paper result # nodes = [i.split('_')[1].split('.sdf')[0] for i in os.listdir('data/conformers') if 'conformers' in i] -for n_atoms in [5]: +for n_atoms in [8]: # change to the line below to reproduce paper result # for n_atoms in range(5,11): print(f'Sampling {n_atoms} atoms...')