diff --git a/utils/difflinker_sample_and_analyze.py b/utils/difflinker_sample_and_analyze.py index 18f5dc2a..57413cbe 100644 --- a/utils/difflinker_sample_and_analyze.py +++ b/utils/difflinker_sample_and_analyze.py @@ -114,6 +114,7 @@ def sample_fn(_data): if n_steps is not None: ddpm.edm.T = n_steps #otherwise, ddpm.edm.T = 1000 default + print("A") if ddpm.center_of_mass == 'anchors' and anchors is None: print( @@ -121,12 +122,14 @@ def sample_fn(_data): 'or use another DiffLinker model that does not require information about anchors' ) return + print("B") # Reading input fragments extension = input_path.split('.')[-1] if extension not in ['sdf', 'pdb', 'mol', 'mol2']: print('Please upload the file in one of the following formats: .pdb, .sdf, .mol, .mol2') return + print("C") try: molecules = read_molecules(input_path) @@ -137,7 +140,6 @@ def sample_fn(_data): print(3) for n_mol,molecule in enumerate(molecules): - print("A") positions, one_hot, charges = parse_molecule(molecule, is_geom=ddpm.is_geom) fragment_mask = np.ones_like(charges) linker_mask = np.zeros_like(charges)