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Thansk for your code! I completely trained the model with pretraining. However when sampling from the pretrained model , I found many smiles generated are invalid. Is it the reason that I did not run …
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### 🐛 Describe the bug
The .process() function of the QM9 dataset incorrectly sets several features to zero for all graphs in the dataset. Specifically, the one-hot encoding for hybridization state, …
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Consider the following script
```
import deepchem as dc
import numpy as np
from rdkit import Chem
bi_tasks = ['a', 'b']
y = np.ones((3, 2))
smiles = ['C', 'CC', 'CCC']
mols = [Chem.MolFromSm…
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All cards from this SLD appear to be missing: https://secretlair.wizards.com/us/product/758584/pride-across-the-multiverse
1x Borderless Alesha, Who Smiles at Death
1x Borderless Bearscape…
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**Describe the bug**
Sometimes when i type any emoji (with stickers suggestions) tab hangs and after some time crashed with error "Error code: SIGILL"
**To Reproduce**
1. Type any emoji who has s…
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Something like: https://github.com/wjm41/molplotly
We need to generate a scatter plot containing some smiles as properties that could be rendered on the fly by openchemlib.
Ideally a prediction …
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Hi I just want to use GFlowNet for another protein pocket. Now I have a dataset of SMILES and docking scores, but I'm not very sure about the rest of the preparation process of the dataset. For exampl…
G1NO3 updated
5 months ago
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@partridgejiang First off, I am huge fan of the project. Thanks for all the work :)
I am using Kekule.Editor.Composer.
1. I want to set the default value of the 'save data' button to smi.
2. I wa…
chj93 updated
2 years ago
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**Describe the bug**
The toolkit molecule `to_qcschema` exports to a schema that represents a QCArchive molecule, however the corresponding `from_qcschema` actually wants an Entry object, which has t…
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With a .sdf file generated by openbabel, and submit this to the `sp3_filter`, I always observe two additional, though unwanted trailing lines:
``` shell
$ ./sp3_filter aspirine.sdf -c 1
read mol …