def embed_nf_original(input_directory,
output_directory,
weights,
verbose = False,
overwrite = True):
trained_weights = None
with open(weights) as f:
trained_weights = pickle.load(f)
conv_arch_params['return_atom_activations'] = True
output_layer_fun, parser, compute_atom_activations = \
build_convnet_fingerprint_fun(**conv_arch_params)
progress = tqdm(total = count_files(input_directory), disable = not verbose)
files = np.asarray([input_directory + "/" + i for i in os.listdir(input_directory)])
embeddings = output_layer_fun(trained_weights, np.asarray(files))
output_map = {}
for i, f in enumerate(files):
output_map[f.split('/')[-1].split('.')[0]] = embeddings[i]
with open(output_directory + '/' + f.split('/')[-1].split('.')[0] + '.nemb', 'wb+') as f2:
for q in embeddings[i]:
f2.write(str(q))
f2.write(' ')
progress.update(1)
progress.close()
return output_map
def plot(trained_weights):
print "Loading training data..."
traindata, valdata, testdata = load_data(task_params['data_file'],
(task_params['N_train'], task_params['N_valid'], task_params['N_test']),
input_name='smiles', target_name=task_params['target_name'])
train_smiles, train_targets = traindata
print "Convnet fingerprints with neural net"
conv_arch_params['return_atom_activations'] = True
output_layer_fun, parser, compute_atom_activations = \
build_convnet_fingerprint_fun(**conv_arch_params)
atom_activations, array_rep = compute_atom_activations(trained_weights, train_smiles)
if not os.path.exists('figures'): os.makedirs('figures')
parent_molecule_dict = {}
for mol_ix, atom_ixs in enumerate(array_rep['atom_list']):
for atom_ix in atom_ixs:
parent_molecule_dict[atom_ix] = mol_ix
atom_neighbor_list = construct_atom_neighbor_list(array_rep)
def get_neighborhood_ixs(array_rep, cur_atom_ix, radius):
# Recursive function to get indices of all atoms in a certain radius.
if radius == 0:
return set([cur_atom_ix])
else:
cur_set = set([cur_atom_ix])
for n_ix in atom_neighbor_list[cur_atom_ix]:
cur_set.update(get_neighborhood_ixs(array_rep, n_ix, radius-1))
return cur_set
# Recreate trained network.
nn_train_params, vanilla_net_params = parse_training_params(params)
conv_arch_params['return_atom_activations'] = False
_, _, combined_parser = \
build_conv_deep_net(conv_arch_params, vanilla_net_params, params['l2_penalty'])
net_loss_fun, net_pred_fun, net_parser = build_standard_net(**vanilla_net_params)
net_weights = combined_parser.get(trained_weights, 'net weights')
last_layer_weights = net_parser.get(net_weights, ('weights', 0))
for fp_ix in range(params['fp_length']):
print "FP {0} has linear regression coefficient {1}".format(fp_ix, last_layer_weights[fp_ix][0])
combined_list = []
for radius in all_radii:
fp_activations = atom_activations[radius][:, fp_ix]
combined_list += [(fp_activation, atom_ix, radius) for atom_ix, fp_activation in enumerate(fp_activations)]
unique_list = remove_duplicates(combined_list, key_lambda=lambda x: x[0])
combined_list = sorted(unique_list, key=lambda x: -x[0])
for fig_ix in range(num_figs_per_fp):
# Find the most-activating atoms for this fingerprint index, across all molecules and depths.
activation, most_active_atom_ix, cur_radius = combined_list[fig_ix]
most_activating_mol_ix = parent_molecule_dict[most_active_atom_ix]
highlight_list_our_ixs = get_neighborhood_ixs(array_rep, most_active_atom_ix, cur_radius)
highlight_list_rdkit = [array_rep['rdkit_ix'][our_ix] for our_ix in highlight_list_our_ixs]
print "radius:", cur_radius, "atom list:", highlight_list_rdkit, "activation", activation
draw_molecule_with_highlights(
"figures/fp_{0}_highlight_{1}.pdf".format(fp_ix, fig_ix),
train_smiles[most_activating_mol_ix],
highlight_atoms=highlight_list_rdkit)
def invariant_conv_fp_func():
fp_func, parser = build_convnet_fingerprint_fun(
num_hidden_features=[100, 100, 100], fp_length=64, normalize=False)
weights = npr.randn(len(parser))
return lambda smiles: fp_func(weights, (smiles, ))
