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Thank you for sharing your very interesting work.
I have a question about the self-attention used in the conformer block.
Before applying the time_conformer, you reshape the tensor to a $(b \time…
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The conformer generation does not seem to respect chirality at sulfoxides. Here is one code example:
``` python
import rdkit
from rdkit import Chem
from rdkit.Chem import AllChem
from rdkit.Che…
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# Optimizing conformer generation parameters | RDKit blog
Improving the speed of the RDKit’s conformer generator
[https://greglandrum.github.io/rdkit-blog/3d/conformers/optimization/2022/09/29/optim…
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I have 12 GB GPU but I get this error. I came across this problem during training. Initially, the training was fine, but after 1000 steps, this error occurred.
And the sample rate is 16KHZ.
…
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Hi there, 1st of all thanks for this awesome work !
Since we've 'doxed' it in our [HyMPS project](https://forart.it/HyMPS) (under [AUDIO section](https://github.com/FORARTfe/HyMPS#- ) \ [AI-based c…
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The expression:
```
n_confs = self.max_conformers * self.pool_multiplier
```
can result in float number. `AllChem.EmbedMultipleConfs` will then throw an error, since it expects integers for `numCo…
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**Description**
I've got reports of multiple simulations failing when conformer generation fails as part of the partial charge assignment.
**Reproduction**
I think the actual error happens in…
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[2023-07-31 09:23:40] [INFO] [trainer.py:167] iter: 456/350000, Rank: 0, real_loss: 1.465525, fake_loss: 0.950992, discriminator_loss: 2.416517, generator_loss: 48.644768, generator_mel_loss: 37.4329…
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## Environment Information
Open Babel version: 3.0.0
Operating system and version: Linux Ubuntu 20.04
## Expected Behavior
I tried to convert .smi file into .pdbqt file via .sdf converting. I go…
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I tried generating conformers by
python $E3FP/conformer/generate.py -s temp.smi -o ~/outdir -n 3
where temp.smi is simply
Brc4cccc(Nc2ncnc3cc1ccccc1cc23)c4 CHEMBL63786
I encountered the followin…