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**Is your feature request related to a problem? Please describe.**
The CI fails sometimes due to an error related to reading yaml files in the kinetic tests, regarding the conformers of the TS. I hav…
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Cf. le commentaire de CM pendant ma soutenance.
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I am getting a "censo: error: unrecognized arguments: ./crest_conformers.xyz" when I run censo per the following:
$ cd
$ python3.12 -m censo -inp ./crest_conformers.xyz
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I would like to provide my own datasest for retraining torisional-diffusion. There are some things that I do not know what value to put in for the pickle file. For example, the conformers dictionary h…
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Hi everyone,
I'm conducting Solvation Free Energy calculations using QCG for several macromolecules in 100 solvent molecules. I'm curious if it's feasible to employ the GFN-FF method for the Final Ge…
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Dear Team,
I want to compare the ASR results we have reached based on wav2vec2 & whisper architectures, with your SummaryMixing one.
We are performing a custom ASR training, our dataset is compo…
Craya updated
4 months ago
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```python
from rdkit import Chem
from lomap import mcs
test_dir = "/Users/dwhs/omsf/src/openfe/openfe/tests/data/lomap_basic/"
toluene = Chem.MolFromMol2File(test_dir + "toluene.mol2")
methyl…
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The OBConformerSearch class uses the current time as the seed for the random generator used to create the initial population and the next generation populations. This means that the results cannot be …
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안녕하세요,
데이터 전처리를 직접 해보고 싶어서 직접 돌려보고 있습니다.
"refined-set"에서 다운받은 데이터중에 690여개 데이터에서 같은 이슈가 발생하는데요.
예를들어 "5u13" 라면 아래와 같이 에러가 발생합니다.
미리 처리하여 올려주신 download.sh로 받은 데이터를 보면 처리 하신후 증강까지 하셨는데..
혹시…
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It would be helpful to include more metadata describing the construction of our datasets.
Our input directories contain helpful blocks like this:
```
### General Information
- Date: 2019-07-21…