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**Describe the bug**
I try to generate conformers using the method EmbedMultipleConfs from a 3D sdf file prepared with Chem3D. Molecule A is a macrocycle embedding two aromatic rings. For a reason i …
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I'd like to use e3fp fingerprints on a very large database of molecules (~millions, possibly billions).
I was wondering if you had any benchmarks on speed and conformer/fingerprint storage sizes. …
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Hello,
I am following the the example for "Molecule generation pretraining procedure". first step "python get_vocab.py --ncpu 16 < data/chembl/all.txt > vocab.txt" is done with no error, but I am g…
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Unimol是否可以完成输入是smiles,输出也是smiles,用来预测出新分子
wklix updated
11 months ago
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evaluation/test.py seems to have some errors. I cannot run the command in your readme directly. Can you fix these errors? I will be quite appreciated if you can add some comments to your code.
Than…
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Hi Ludovic,
Thank you for this great resource! Just a couple questions. "Active compounds were defined as molecules with IC50, XC50, EC50, AC50, Ki, Kd or potency inferior or equal to 10 uM". Whic…
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Hi Xiufeng,
Nice paper published! I went through your paper and your codes, and found somewhere that me a little bit confused. i.e how to generate molecules in your model? via MCTS or RNN model, or…
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Hi,
I am a doctoral student in China with a biomedical background. I have found your outstanding work in the drug screening work. I have encountered some problems in the installation and operation of…
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Unless I'm missing it I don't see anywhere a method for conditional generation. For my purposes it would be
1) load conditions in batches from a dataloader
2) assign each env to a condition
3) enco…
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see project defined here (MoBi project but this is clear then)
https://github.com/Open-Systems-Pharmacology/Forum/issues/46
FcRn_XXX Molecules as well as LingandEndo and LingandEndo_Complex do not…