Rdk0

on Ubuntu 20.04 the following pk = Psikit() methanol = 'CO' pk.read_from_smiles(methanol) pk.optimize() generates this output: Optimizer: Optimization complete! followed by this error message: --------------------------------------------------------------------------- AttributeError Traceback (most recent call...

--------------------------------------------------------------------------- RuntimeError Traceback (most recent call last) Cell In[2], line 2 1 from psikit import Psikit ----> 2 pk = Psikit() 3 pk.read_from_smiles("c1ccccc1") 4 print("SCF Energy: ", pk.energy()) File ~\miniconda3\envs\p4\lib\site-packages\psikit\psikit.py:32,...

intro_to_chemvae.ipynb loading model AttributeError: 'str' object has no attribute 'decode'

3

executing vae = VAEUtils(directory='../models/zinc_properties') yields this error --------------------------------------------------------------------------- AttributeError Traceback (most recent call last) in () ----> 1 vae = VAEUtils(directory='../models/zinc_properties') /home/rad/miniconda3/envs/chemvae/lib/python3.6/site-packages/chemvae-1.0.0-py3.6.egg/chemvae/vae_utils.py in __init__(self, exp_file, encoder_file, decoder_file, directory) 35 self.indices_char...

RuntimeError in pickling

2

Hi Taka, Thank you very much for sharing the code. I am running into this problem: dataprep.py", line 65, in main pickle.dump(library, file, protocol=pickle.HIGHEST_PROTOCOL) RuntimeError: Pickling of "rdkit.Chem.rdSubstructLibrary.SubstructLibrary" instances is...