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### Model Name
Pharmacophore-guided molecular generation
### Model Description
Based on a molecule's pharmacophore, this model generates new molecules de-novo to match the pharmacophore. A graph ne…
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I'm curious; I've trained a 20M MAMBA model for molecular generation, and it seems to fair quite badly when trained on small datasets. I added a dropout layer since it seems to overfit otherwise, but …
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Hi,
Is there a way to load biological assembly in LiteMol by default, instead of asymmetric unit? Thank you in advance for your help.
Conrad
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Thank you for your outstanding work! I successfully ran the prediction model on the 3090Ti in the lab!
I predicted a 220AA protein and a small molecule compound, but when I extended the amino acid…
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Morning - another doc request.
Given the starting point from the FAQ:
```javascript
plugin.loadMolecule({
id: '1tqn',
url: 'https://www.ebi.ac.uk/pdbe/static/entry/1tqn_updated.cif',
…
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I would like to simple color a part of the molecule to green, and the rest to red. Lets say from residue 10-30 in the A chain to green, rest to red.
I know there is a similar question here, howeve…
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I've started looking into how to improve the speed of the equivariant transformer. I'm opening this issue as a place to report my progress.
I'm mainly interested in the speed of running simulation…
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**Describe the bug**
Does not work model parallelization with Ray and a custom model from huggingface.
**To Reproduce**
I want to train a neural network using ludwig and molecular encoder from …
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Hello everyone,
I am new here in deepchem.I found Lime is a great way to explain the molecular fingerprint.But I don't quite understand it. I do know the deeplearning NN separated the molecules into …
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A native standardis(z)er would be a great addition to the library, as currently the only way to standardise molecules is using the ChemAxon Standardizer wrapper.
The implementation should provide a s…