-
In MultitaskScaffoldSplitter, with certain datasets, you often see warning messages saying "two scaffolds match exactly?!?". This happens when the minimum Tanimoto distance between pairs of compounds …
-
Hi
I'm not sure, here, but after spending some time and not understanding why my file was failing but test in data was, I used
Function to remove stereochemistry from SMILES
```
def remove_stereo…
-
For modelling, we use a matrix of triggered rules as descriptors. Right now this is done by iteratively applying the rule.apply_to_smiles() functions to a big matrix of of smiles x rules, which leads …
-
Hello,
My team and I are interested in using your package to facilitate the generation of new molecules with potential to have a certain type of toxicity. In order to do that, we explored the ability…
-
Whether this vae model has limited the longest length of the input SMILES, and has not set it as a hyperparameter that can be changed?
-
I have a React app (`"react": "^18.2.0"`) and I would really like to use this great library. However I found that installing and running it in React is far from easy. I tried installing the latest ver…
-
How do I access the SMILES string for any molecule?
-
while converting the `**smi**` files to other formats like `**pdb**` or `**mol**` sometimes the obabel can't read `**Cl**` atoms in the smiles becuase they are not in the proper format or the `**Cl**`…
-
Hello, I've got an issue for get_fcd function.
I reproduced this error in google colab
```
!pip install fcd
from fcd import get_fcd
smiles_list1 = ['COc1cccc(NC(=O)Cc2coc3ccc(OC)cc23)c1', 'Cc…
-
### Is your feature request related to a problem? Please describe.
Yes, it is related to a problem. I incorporated a model recently that worked perfectly well for a SMILE with correct input but fai…