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I have been attempting to reproduce the results presented in the UniMol paper for molecular conformation generation. However, the results I obtained are significantly different from those reported in …
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Hi,
I was trying to use automartini to convert my molecule (5-(2-aminobutanyl)-6-(furan-2-yl)pyridazin-3(2H)-one : NC(CC1=CC(NN=C1C=1OC=CC1)=O)CC). The script was not able to convert this molecule …
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# Abstract
Let's predict ground state energy with novel quantum descriptor!
# Description
Ground state energy of molecules have been predicted using classical NN. To feed the NN information …
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I noticed that you used the generation of 3d molecular conformations in conformer.py in the data folder in mol_tools, but it seems that 1 is generated for each molecular conformation, but in the uni-m…
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This repo contains some very large (now deleted) objects, bringing the repo to ~2GB. We should either [expunge those](https://help.github.com/articles/removing-files-from-a-repository-s-history/) or m…
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Just wanted to jot down an idea for speeding up RMG runs using QMTP (implementation and testing of this is currently low on my priority list). For certain problematic molecules where QMTP does not su…
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Thank you for your fantastic work!
However, I got a problem reproducing the results in your paper. Based on your released code and the method listed in your paper, I got much inferior results.
…
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**Describe the bug**
For two different SMILES of the same molecule two different pictures are generated, one of which have overlapping atom coordinates.
**To Reproduce**
```
from rdkit import Ch…
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**Describe the bug**
The newer version of `openeye-toolkits` fails to assign partial charges where the previous version did so successfully. The core of the attached Python script is
```python
fr…
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Hi, I'm trying to run the command: polygon generate \
--model_path ../data/pretrained_vae_model.pt \
--scoring_definition scoring_definition.csv \
--max_len 100 \
--n_epochs 200 \
…