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What should I specify as the `model_type` in the JSON file?
from transformers import AutoModel
model = AutoModel.from_pretrained("zxhezexin/openlrm-obj-base-1.1")
ValueError: Unrecogniz…
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**Describe the bug**
I am generating conformers for the DUDE dataset. For some molecules, the conformer generation process takes a long time and then fails to generate a conformer model.
I have …
jp-um updated
2 years ago
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Trying to build molassembler currently fails for me due to errors in the tests:
```
+ cmake -DCMAKE_AR=/home/conda/staged-recipes/build_artifacts/scine-molassembler_1656626094491/_build_env/bin/x8…
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I'm getting this error when assigning partial charges using openeye's am1bccelf1 via the openff-toolkit:
```
def gen_charges(smc):
offmol = smc.to_openff()
offmol.assign_partial_charges(…
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Thanks for sharing!
I can't find the codes for the conformer screening, which is the descried in the [arXiv](https://arxiv.org/pdf/2106.08551.pdf):
> We generate mutliple conformers for each mol…
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ARC should search [CCCBDB ](https://cccbdb.nist.gov/) to scrap geometries, if available, before generating conformers. Usually, the species on CCCBDB are relatively "small", so this is not so much to …
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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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Currently, we collect the torsion QM data using the CLI interface to torsiondrive and we run each grid point optimisation in series which can be quite slow even for simple small molecules. Here I want…
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**Is your feature request related to a problem? Please describe.**
See, for example, #119
**Describe the solution you'd like**
We need a tool that can automatically scrape the existing builds an…
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* PIGT version:
* Python version: 3.9
* Operating System: centos
### Description
Ran:
```
neuralplexer-inference --task=batched_structure_sampling \
--input-receptor …