model = tf.keras.models.load_model(path)
l_start = time.time()
log_every = 200
for n in range(n_data):
print('current data ', n)
if n%log_every==0 and n!=0:
l_end = time.time()
l_time = l_end - l_start
print(f'current data: {n}')
print(f'{log_every} data done in: {l_time:.05} seconds')
l_start = time.time()
s = s_data[n]
s = one_hot_encode(list(s), s_n_chars)
s = np.expand_dims(s, axis=0)
logit = model.predict([p,s])
pred = tf.nn.sigmoid(logit)
fpred = float(pred.numpy())
if all_smi[n] in all_y_preds:
all_y_preds[all_smi[n]].append(fpred)
else:
all_y_preds[all_smi[n]] = [fpred]
hp.save_pkl(f'{savepath}chunk_{chunk_id}_model_{i}_all_y_preds.pkl', all_y_preds)
end = time.time()
print(f'PREDICTIONS DONE in {end - start:.05} seconds')
####################################
warnings.warn(
'It seems that you are using a very low amount of your data for traning'
)
####################################
####################################
# start processing
data = hp.read_with_pd(filename)
#random split with 95% of the data in the training set
all_idx = np.arange(len(data))
np.random.shuffle(all_idx)
cut = int(len(all_idx) * t_split)
idx_train = all_idx[:cut]
idx_val = all_idx[cut:]
if verbose:
print(f'N data used for training: {len(idx_train)}')
print(f'N data used for validation: {len(idx_val)}')
# create the partitions for the data generator
partition = {}
partition['train'] = idx_train
partition['val'] = idx_val
hp.save_pkl(f'{savepath}partitions.pkl', partition)
end = time.time()
print(f'Train-val split for Swiss-Prot DONE in {end - start:.04} seconds')
####################################
temp_all_clean[pair].append(score)
print('Starting the second pass')
all_clean = []
n_removed = 0
n_same_duplicate = 0
for k,v in temp_all_clean.items():
if len(v)==1:
datapoint = (k[0], k[1], v[0])
all_clean.append(datapoint)
# case with duplicates,
# but same binary activity
elif len(set(v))==1:
datapoint = (k[0], k[1], v[0])
all_clean.append(datapoint)
n_same_duplicate+=1
else:
n_removed+=1
print(f'N remaining data points: {len(all_clean)}')
print(f'Duplicates removed because of inconsistent binary activity: {n_removed}')
print(f'Entries with multiple same binary activity, so taken once : {n_same_duplicate}')
os.makedirs(savepath, exist_ok=True)
hp.save_pkl(f'{savepath}all_clean.pkl', all_clean)
####################################
end = time.time()
print(f'BindingDB extraction DONE in {end - start:.04} seconds')
if ngpu > 1:
with strategy.scope():
seqmodel = SeqModel(vocab_size, max_len_model, layers, dropouts,
trainables, lr, batchnorm)
else:
seqmodel = SeqModel(vocab_size, max_len_model, layers, dropouts,
trainables, lr, batchnorm)
if config.getboolean('RESTART', 'restart'):
# Load the pretrained model
path_model = config['RESTART']['path_model']
if path_model is None:
raise ValueError(
'You did not provide a path to a model to be loaded for the restart'
)
seqmodel.model = tf.keras.models.load_model(path_model)
history = seqmodel.model.fit_generator(
generator=tr_generator,
validation_data=val_generator,
use_multiprocessing=True,
epochs=epochs,
callbacks=[checkpointer, lr_reduction, early_stopper],
workers=num_workers,
verbose=2)
hp.save_pkl(f'{save_path}history', history.history)
end = time.time()
print(f'TRAINING DONE in {end - start:.05} seconds')
####################################
# init protein pretrained model
model = ProteinBertModel.from_pretrained('bert-base')
tokenizer = TAPETokenizer(vocab='iupac')
results = Parallel(n_jobs=nworkers)(delayed(get_PROTrepr)(i,x,model,tokenizer,f_savepath) for i,x in enumerate(unique_protein))
all_indices = {}
for x in results:
i = x[0]
prot = x[1]
_all_idx = unique_prot_to_idx[prot]
for _idx in _all_idx:
all_indices[_idx] = i
hp.save_pkl(f'{savepath}all_indices_{rpr}.pkl', all_indices)
z_norma = True
if z_norma:
rep_dim = 768
mean, std = do_z_norma(f'{f_savepath}', rep_dim)
hp.save_pkl(f'{savepath}z_norma_param_{rpr}.pkl', {'mean':mean, 'std':std})
elif rpr=='clm':
from src import helper_clm as hp_clm
from keras.models import load_model
max_len_model = 100 + 2
pad_char = 'A'
start_char ='G'
end_char = 'E'
tr_all_id.extend(all_clusters_id[str(id_)])
val_all_id = []
for id_ in val_cluster_idx:
val_all_id.extend(all_clusters_id[str(id_)])
assert len(tr_all_id) + len(val_all_id) == len(all_ids)
# get all the data id from the protein index
for id_ in tr_all_id:
seq = data_id_to_seq[id_]
indices = [idx for idx, x in enumerate(all_protein) if x == seq]
data_id_tr.extend(indices)
for id_ in val_all_id:
seq = data_id_to_seq[id_]
indices = [idx for idx, x in enumerate(all_protein) if x == seq]
data_id_val.extend(indices)
assert len(data_id_tr) + len(data_id_val) == len(all_protein)
partition = {}
partition['train'] = data_id_tr
partition['validation'] = data_id_val
hp.save_pkl(f'{savepath}/CV_partition_{i}.pkl', partition)
i += 1
####################################
end = time.time()
print(f'CV folds DONE in {end - start:.04} seconds')
start = time.time()
####################################
# get back parameters
args = vars(parser.parse_args())
datapath = args['datapath']
savepath = args['savepath']
verbose = args['verbose']
####################################
####################################
# start processing
with open(f'{datapath}/clusterRes_cluster.tsv') as tsvfile:
tsvreader = csv.reader(tsvfile, delimiter="\t")
for i, line in enumerate(tsvreader):
cluster_repr = line[0]
in_cluster = line[1]
if cluster_repr in all_clusters_id:
all_clusters_id[cluster_repr].append(in_cluster)
else:
all_clusters_id[cluster_repr] = [in_cluster]
hp.save_pkl(f'{savepath}/data_id_to_seq.pkl', data_id_to_seq)
hp.save_pkl(f'{savepath}/all_clusters_id.pkl', all_clusters_id)
end = time.time()
print(f'Data process from MMseqs2 DONE in {end - start:.04} seconds')
####################################
