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Dear author, I am trying to train the model with over 10 millions datapoints and even though I set `--num-processes` as 3 by `molecule_generation preprocess data/merged_lib results/merged_lib_full tra…
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Sometimes when we new submit datasets we see fewer tasks than expected actually created in QCArchive. In [this](https://github.com/openforcefield/qca-dataset-submission/pull/162) for example, there ar…
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https://github.com/openforcefield/openforcefield/blob/topology/openforcefield/utils/toolkits.py#L1500
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Hi,
I wanted to try the Retip package, but running your example it made R crash when it wants to compute the chemical descriptors.
In Rstudio I get this output:
```
[1] "Computing Chemical Des…
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While we continue to improve the atomtyping engine, it would be useful to also include more varied chemistries in the unit tests of the core `foyer` package. For example, while doing #224 @mikemhenry …
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When trying to convert SMILES to xyz using --gen3d I do not get any results if bigger systems are used.
Behavior on 3.0.0 for strychnine
`obabel -:"O=C(C[C@@H]1OCC=C2CN3CC[C@]4([C@@]56[H])[C@@]…
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When I ran "python gen_ARAE_ZINC.py", i get a empty "/result_"+model_name+"_%d.txt" file.
How can i get the generation smiles in final step?
Hope you could help me.
thank y…
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There is a rendering issues for the smiles of the CAS no. 88266-67-5, 85048-96-0, 69227-45-8 leading to small red squares being drawn around some atoms.
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@egonw are there any bulk SMILES, InChI, or SDF loading operations in bacting that are exposed by pybacting that would be nice to wrap inside this library for full loading of ChEMBL? On the readme, yo…
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The `compound conversion` tool which is part of the chemical toolbox doesn't handle indices etc. for the files which it processes and silently drops lines that are invalid - this makes working with la…