def main():
decoded_file = GRAMMAR_WEIGHTS.split(".")[0] + "_decRes.txt"
priors_file = GRAMMAR_WEIGHTS.split(".")[0] + "_priorsRes.txt"
generation_file = GRAMMAR_WEIGHTS.split(".")[0] + "_generationRes.txt"
grammar_model = molecule_vae.ZincGrammarModel(GRAMMAR_WEIGHTS)
XTE = read_zinc()
XTE = XTE[0:5000]
# rember to comment and uncomment the line in the #moelcule_vae file
decoded_result = reconstruction(grammar_model, XTE)
save_decoded_results(XTE, decoded_result, decoded_file)
# decoded_priors = prior(grammar_model)
# save_decoded_priors(decoded_priors, priors_file)
decoded_generation = generation(grammar_model)
save_decoded_priors(decoded_generation, generation_file)
import sys
import os
import json
import pickle
#sys.path.insert(0, '..')
import molecule_vae
import numpy as np
# 1. load grammar VAE
grammar_weights = "pretrained/zinc_vae_grammar_L56_E100_val.hdf5"
grammar_model = molecule_vae.ZincGrammarModel(grammar_weights)
##################################################################
def extract_graph_properties(prop):
prop = prop.split()
g_tag = prop[0]
g_index = int(prop[1])
return {"tag": g_tag,
"index": g_index}
# XYZ file reader for QM9 dataset
def xyz_graph_reader(graph_file, self_loop=True):
with open(graph_file, 'r') as f:
# Number of atoms
n_atom = int(f.readline())
# Graph properties