hgraph2graph

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I was trying to build our customized language models. I found the pattern "C1=CC=CCNCCcc[cH:1]CC=CCCCC=CCCC=CCCCCC=C1" generated by "get_vocab.py" are not parseable for rdkit. So when I ran the "preprocess.py", it would...

suyufeng

AssertionError

12

Hi gurus, pls, I need your help. I am trying to run the get-vocab.py on my small dataset around 100. but keep getting this error as shown below: Is there...

orubaba

Getting error while running pip install .

3

Hi, I installed all the dependencies via conda in an environment called jtvae. Then, after cloning the repository, I ran: ``` (jtvae) hgraph2graph$ pip install . ``` But I got...

Shredderroy

Getting error when run vae_train.py

4

First of all, Thank you for your great research on molecule generation. Nowadays, I am training my ZINC datasets with your vae_train.py (in generation folder). When I run the code,...

SejeongPark8354

Pretrained chembl model requires old rdkit

2

In order to use the model checkpoint trained on chembl, you need to be on `rdkit=2019.03.4`, which isn't mentioned in the readme. If you're on a newer version, you'll get...

roselightheart

Key error during preprocesssing

6

After generating the vocab via the example command given in the generation directory, I ran the preprocessing.py example command on the same dataset, and every 50 batches or so a...

WillButAgain

PicklingError("Can't pickle <class 'Boost.Python.ArgumentError'>: import of module 'Boost.Python failed")'

2

Hi experts, kindly help out with solution to this error I'm getting. I want to generate vocabs for my Transition metal complexes dataset as shown below: (/mnt/c/Users/User/Desktop/mol-generation/env) aorubuloye@ORUBULOYE-PC:/mnt/c/Users/User/Desktop/mol-generation/hgraph2graph$ python get_vocab.py...

orubaba

Getting error while generating vocabulary

6

Hello Wengong ! Thanks for the great work !! I am trying to get vocabulary using your dataset `< ../data/polymers/all.txt >` ; however, I am getting this error. I cannot...

aliraza-ece

TypeError: forward() missing 2 required positional arguments: 'y_orders' and 'beta'

2

I am using the train_translator.py for lead optimization and I am getting the following error. does anybody know how I can fix this? Thanks, Traceback (most recent call last): File...

amir-tagh

TypeError: can't convert cuda:0 device type tensor to numpy. Use Tensor.cpu() to copy the tensor to host memory first

2

Hello, I am using the finetune_generator.py and I am getting the following error. does anybody know how to solve this. Thanks, Loading from checkpoint ckpt/inforna-pretrained/model.ckpt.5000 After pruning 257 -> 257...

amir-tagh