def __init__(self, config: Config, dataset_label: str) -> None:
self.batch_size = config["batch_size"]
input_filename = config.filename(dataset_label + "_inputs")
label_filename = config.filename(dataset_label + "_labels")
self.input_matrix = self._load_data(input_filename)
self.label_matrix = self._load_data(label_filename)
self.input_dim = self.input_matrix.shape[1]
def _save_unique_templates(dataset: pd.DataFrame, config: Config) -> None:
template_group = dataset.groupby("template_hash", sort=False).size()
dataset = dataset[["retro_template", "template_code"] +
config["metadata_headers"]]
if "classification" in dataset.columns:
dataset["classification"].fillna("-", inplace=True)
dataset = dataset.drop_duplicates(subset="template_code", keep="first")
dataset["library_occurence"] = template_group.values
dataset.set_index("template_code", inplace=True)
dataset = dataset.sort_index()
dataset.to_hdf(config.filename("unique_templates"), "table")
def _filter_dataset(config: Config) -> pd.DataFrame:
filename = config.filename("raw_library")
if not os.path.exists(filename):
raise FileNotFoundError(
f"The file {filename} is missing - cannot proceed without the full template library."
)
# Skipping the last header as it is not available in the raw data
full_data = pd.read_csv(
filename,
index_col=False,
header=None,
names=config["library_headers"][:-1],
)
if config["remove_unsanitizable_products"]:
products = full_data["products"].to_numpy()
idx = np.apply_along_axis(is_sanitizable, 0, [products])
full_data = full_data[idx]
full_data = full_data.drop_duplicates(subset="reaction_hash")
template_group = full_data.groupby("template_hash")
template_group = template_group.size().sort_values(ascending=False)
min_index = template_group[
template_group >= config["template_occurrence"]].index
dataset = full_data[full_data["template_hash"].isin(min_index)]
template_labels = LabelEncoder()
dataset = dataset.assign(
template_code=template_labels.fit_transform(dataset["template_hash"]))
dataset.to_csv(
config.filename("library"),
mode="w",
header=False,
index=False,
)
return dataset
def _setup_callbacks(config: Config) -> List[Any]:
early_stopping = EarlyStopping(monitor="val_loss", patience=10)
csv_logger = CSVLogger(config.filename("_keras_training.log"), append=True)
checkpoint_path = os.path.join(config["output_path"], "checkpoints")
if not os.path.exists(checkpoint_path):
os.mkdir(checkpoint_path)
checkpoint = ModelCheckpoint(
os.path.join(checkpoint_path, "keras_model.hdf5"),
monitor="loss",
save_best_only=True,
)
reduce_lr = ReduceLROnPlateau(
monitor="val_loss",
factor=0.5,
patience=5,
verbose=0,
mode="auto",
min_delta=0.000001,
cooldown=0,
min_lr=0,
)
return [early_stopping, csv_logger, checkpoint, reduce_lr]
def __init__(self, config: Config, dataset_label: str) -> None:
super().__init__(config, dataset_label)
filename = config.filename(dataset_label + "_inputs2")
self.input_matrix2 = self._load_data(filename)
def _save_unique_templates(dataset: pd.DataFrame, config: Config) -> None:
dataset = dataset[["retro_template", "template_code"]]
dataset = dataset.drop_duplicates(subset="template_code", keep="first")
dataset.set_index("template_code", inplace=True)
dataset = dataset.sort_index()
dataset.to_hdf(config.filename("unique_templates"), "table")
