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Hey,
I am trying to search pubchem for similar compounds with this call:
`similars = pcp.get_compounds(smile, 'smiles', searchtype='similarity', threshold=0.7, as_dataframe=True)`
This work…
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Dear katerinavr,
In the rank_pairs function of app.py, the returned df contains multiple rows with scores and uncertainties, even when just one pair of smiles is provided. Should I assume that the …
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your plugin is great. could I ask you optimize it for mobile websites that use jquery mobile? currently if a page contain several smiles, it get a freeze on loading and calling emoticonize().
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In the environment where I use vue3 + ts, if I want to use this plug-in, I can only use import. I think the document can only be used in the required format. Ask if there are any other solutions.
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### Details
Hey fellas,
I made a project with Lightning + Hydra integration, to train models that capture Activity Cliff relationships.
https://github.com/cmvcordova/acsuite
As part of its m…
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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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Ian Scott, iscott@frontier.com, Windows 7, 64-bit
When converting files from smiles, mol, mol2 ,sdf into pdbqt with the generate 3D coordinates active the molecules do not form correctly. Rings a…
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I indexed several hundred structures from a file containing smiles with fastsearch-index using OpenBabel 2.3.1 built from source in Slackware Linux.
Some of the structures contained pyridine oxide…
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Hi, did you guys test GEM-2 model on LIT-PCBA by generating 3D coordinates from SMILES string?
If then, can I find a code for it?
Thank you.
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Nice Paper,could you tell me how to add the atom and atomic coordinate of the initial ligand in the sample of protein pocket? Just like smiles seq2seq, we give the prompt of sequence like CCCC. In thi…