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E.g. take benzene here with appropriate CONECT records and load into a viewer and you'll see it display as expected
```
HETATM 1 C1 UNL 1 0.794 -1.149 0.015 1.00 0.00 …
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https://docs.openforcefield.org/projects/toolkit/en/stable/faq.html#what-about-starting-from-a-pdb-file:
> What about starting from a PDB file?
>
> PDB files do not in general provide the chemic…
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Hello,
Awesome work! Could I ask how you use decoyfinder to generate decoy because I get a http error when using it with the default zinc settings.
Thanks!
Jamin
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Using this recipe it should be possible to run postgresql in userspace and to use rdkit+postgresql to power CTB:
https://github.com/conda/conda-recipes/blob/master/postgresql-9.3
@leobiscassi
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Based on the error below - would I need to upgrade my CMake version to get around this error? (the log file is empty)
Thanks for advise!
justins-mbp-3:5.0.20180306 jjjvanderhooft$ brew install ind…
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### Setup
I am reporting a problem with Biopython version 1.79, Python version 3.10.6, and operating
system as follows:
3.10.6 (main, Aug 10 2022, 11:40:04) [GCC 11.3.0]
CPython
Linux-5.15.0-…
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i scan a document and pdf allows copy and paste the text but i get this error with layoutpdf
```File [/opt/homebrew/lib/python3.11/site-packages/llmsherpa/readers/file_reader.py:41](https://file+.…
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Hi, I got the MegaMolBART docker container up and running with the following command:
```
$docker run --name megamolbart --gpus all --rm -v $(pwd)/megamolbart_v0.1/:/models/megamolbart -v $(pwd)/sha…
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**Is your feature request related to a problem? Please describe.**
I repeatedly hear from users that have erased the chemical information in their molecule (transforming into something like an XYZ or…
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`createSystem()` takes a Topology as its input. That's fine for ANI, but some models will require more information. We'll definitely need formal charges, and we might need hybridization states or bo…