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https://arxiv.org/abs/1704.07555
> This work introduces a method to tune a sequence-based generative model for molecular de novo design that through augmented episodic likelihood can learn to gener…
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Hey I am quite new in this and I have read the documentation.
I have a list of SMILES and I want to check if they are valid in 3d space, like a structure validation. This way I can get a percentage o…
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The update from `ambertools` 22 to 23 appears to cause the tests to fail:
```
____________________________________________________________________________________________________________________ Tes…
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作者你好！我在使用您给出的code和checkpoint进行molecule editing，但是我使用默认参数似乎无法复现出文章里给出的结果，请问是我的哪些参数设置有问题吗？:)
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Hello,
I am trying to use your colab notebook to generate some molecules for a given PDB ID. I added both sdf and pdb of this in place of example but i receive an error. I assume there must be some…
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Hello, everyone!
I'm working with two molecules, 6LFR and 7LFR, provided to me in the `*.mol` format. They consist of 236 and 275 atoms, respectively.
To check the consistency of the results obt…
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Hi,
I am running DrugGPT on a linux cluster, using the -p option and -n 100. The calculation succeeds, however, I get messages like this one:
=====Batch 1=====
Generating ligand SMILES ...
The…
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Hi, first of all congrats on your article and the NeurIPS workshop.
I have a few questions:
1) Regarding fine-tuning: do you update the pre-trained encoder or do you freeze it ?
2) You say that …
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It would just be really nice if the fp-idx tools retained the same index number as their original SMILES input. I've ran into a problem where the index of skipped SMILES strings is ignored, which con…
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Hello, may I ask if it's possible to ensure the interaction of certain key amino acid residues during the docking process?
In fact, we need to dock a series of analogs to further determine which c…
TVect updated
9 months ago