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Deploy MOFScreen-Agent FastAPI backend
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import os
import shutil
import numpy as np
from pricePrediction import config
def tryMakedir(dirname, remove=False):
if os.path.isdir(dirname):
if remove:
# print("removing %s"%dirname)
shutil.rmtree(dirname)
os.mkdir(dirname)
else:
os.mkdir(dirname)
def getBucketRanges(x0=1,x1=11, n_buckets=config.NUM_BUCKETS):
return np.linspace(x0, x1, num=n_buckets)
def search_buckedId(y, bucket_ranges):
n_buckets = len(bucket_ranges)
return min(n_buckets - 1, np.searchsorted(bucket_ranges, y))
class EncodedDirNamesAndTemplates(object):
def __init__(self, encodedDir):
self.DEGREES_FNAME = os.path.join(encodedDir, "graphs_degrees.joblib.pckl")
self.BUCKETS_FNAME_TEMPLATE = os.path.join(encodedDir, "n_per_bucket.%s.joblib.pckl")
self.DIR_RAW_DATA_SELECTED= os.path.join(encodedDir, "selected_smiles_price")
self.SELECTED_DATAPOINTS_TEMPLATE = os.path.join(self.DIR_RAW_DATA_SELECTED, "selected_smiles_price.%s.%s.csv.gz")
self.DATASET_METADATA_FNAME_TEMPLATE = os.path.join(encodedDir, "%s_metadata.joblib.pckl")