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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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@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…
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![download](https://user-images.githubusercontent.com/2901169/66735342-5fa16b80-ee66-11e9-9aa0-68ed5d46894d.png)
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I need the event onBlur to be triggered only outside I have pop-ups for smiles and links inside, when I click on them, it also works, how to fix this?
![image](https://user-images.githubusercontent.c…
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we need to replace + with %2B when we make a request to /viewer/img_from_smiles/ when we are trying to get the images, otherwise they are interpreted as blank spaces.
We should check for this mis…
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In AOPLink workflow. CACTUS is external but CDK depict should replace it
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**Is your feature request related to a problem? Please describe.**
Creating a Topology requires you to provide bond orders and formal charges. Sometimes that information is not available, like when …
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## 🐛 Bug
Hi, I'm trying to use DMPNNModel along in my pytorch lightning framework. Training using deepchem alone (i.e. using `.fit`) works as expected, but when incorporated into pytorch lightning …
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How to use `feature_field` to CSVLoader?
I think there are two ways to use it: either pass a list of fields or a single field as an argument.
Example:
```python3
# method 1
featurizer = dc.fe…
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RDKit embeds structures containing several cyclohexanes dreadfully. The easiest way to avoid this is to prepare the library containing SMILES-geometry data (in terms of BoundMatrix). However, this is …