wengong-jin hgraph2graph issues

wengong-jin / hgraph2graph

Hierarchical Generation of Molecular Graphs using Structural Motifs

MIT License

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issues

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Cant kekulize molecule while running get_vocab.py

#52 rogerthat-0420 opened 3 weeks ago
0
size mismatch when load chembl-pretrained ckpt

#51 wuyongyi opened 8 months ago
0
Preprocess Error————————Broken pipe

#50 yuzhou2333 opened 9 months ago
0
If anyone has done fine tuning, please share environment.yaml

#49 rokieplayer20 opened 11 months ago
1
ZeroDivisionError when size smaller than 1000 using single mode

#48 phys-chem opened 1 year ago
0
vocab size of data/chembl/vocab.txt: 5623, but when get_vocab.py the new vocab.txt is 5625

#47 bsaldivaremc2 opened 1 year ago
3
Finetune result interpretation

#46 orubaba opened 1 year ago
0
Some motifs in generated vocabulary are not parseable for rdkit

#45 suyufeng opened 1 year ago
0
Pretrained chembl model requires old rdkit

#44 roselightheart opened 2 years ago
2
AssertionError

#43 orubaba opened 2 years ago
12
TypeError: forward() missing 2 required positional arguments: 'y_orders' and 'beta'

#42 amir-tagh opened 2 years ago
2
Various fixes

#41 muammar opened 2 years ago
0
TypeError: can't convert cuda:0 device type tensor to numpy. Use Tensor.cpu() to copy the tensor to host memory first

#40 amir-tagh opened 2 years ago
2
Getting error while running pip install .

#39 Shredderroy opened 2 years ago
3
IndexError: tuple index out of range

#38 amir-tagh opened 2 years ago
12
Update README.md

#37 gtteixeira opened 2 years ago
0
Unrecognized arguments: --nsamples 1000

#36 gtteixeira opened 2 years ago
1
Move tensor to CPU before converting them to numpy.

#35 muammar closed 2 years ago
0
README error

#34 muammar opened 2 years ago
7
PicklingError("Can't pickle <class 'Boost.Python.ArgumentError'>: import of module 'Boost.Python failed")'

#33 orubaba closed 1 year ago
7
how to convert the chembl checkpoint kept file to an binary format

#32 erbb2 opened 2 years ago
0
All assm_labels are zero?

#31 Luckick opened 2 years ago
0
Fix Kekulize error

#30 ConnorBarnhill closed 2 years ago
0
Question about constraint optimization

#29 Lung-Yi opened 2 years ago
0
Question Polymer Data

#28 vthost opened 2 years ago
0
Vocabulary

#27 vthost opened 2 years ago
0
chemprop_model details

#26 gdev7 opened 3 years ago
2
Regarding relation between train_pairs.txt and mol.txt

#25 saurav211292 opened 3 years ago
0
Chem.Kekulize(mol) error

#24 Nokimann opened 3 years ago
3
Regarding structural motifs (bee hives)

#23 hwidong-na closed 3 years ago
3
Out-of-memory occurs at preprocessing training data

#22 hwidong-na closed 3 years ago
2
Extracting latent vector for a molecule

#21 michal-pikusa opened 3 years ago
5
error with the latest version of rdkit (2021.03.1)

#20 byooooo closed 3 years ago
4
Why does the model select the first motif embedding as the whole molecule embedding?

#19 goznxn opened 3 years ago
2
Key error during preprocesssing

#18 WillButAgain opened 3 years ago
6
Getting error when run vae_train.py

#17 SejeongPark8354 opened 3 years ago
4
Getting error during vocab generation for graph translation.

#16 SejeongPark8354 closed 3 years ago
0
Issue #14 fixed

#15 mateuszrezler opened 3 years ago
0
Getting error while generating vocabulary

#14 aliraza-ece opened 3 years ago
6
About the novelty of the model

#13 Levishery opened 4 years ago
0
Why are the inputs of HierVAE.decoder different from that of other models?

#12 WhatAShot opened 4 years ago
2
What are the meanings of the metrics implemented in the /generation/decoder.py?

#11 WhatAShot opened 4 years ago
1
What is the technical differences between the models in ./generation/poly_hgraph and /hgraph?

#10 WhatAShot opened 4 years ago
1
Error raise when run preprocess.py in generation folder

#9 WhatAShot closed 4 years ago
1
CUDA memory usage high for large --num_decode

#8 JamesALumley closed 3 years ago
1
Question about the meaning of atom type classification

#7 HayeonLee opened 4 years ago
1
no gnn_train.py in generation folder

#6 HayeonLee closed 4 years ago
1
Size of tensors do not match

#5 MehdiABM opened 4 years ago
1
MolGraph for cyclic structures

#4 rouzbeh-afrasiabi closed 4 years ago
2
Generation example not working

#3 cristianregep opened 4 years ago
5