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We're seeing the following error in `test_fah.py` when using [BACE ligands](https://github.com/choderalab/perses/blob/master/perses/data/bace-example/Bace_ligands_shifted.sdf) in `test_pipeline_small_…
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Hi everyone! Apologies if this isn't the right place to put this.
I'm interested in applying a time-dependent rate law for one of my reactions. Currently what I've found to work is a structure like…
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Considering the common confusion around Compose / Compose UI it might be helpful to add a small section to the README explaining the relationship between molecule and Compose UI:
- You don't need…
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I am encountering an issue while attempting to replicate the VSH mode docking using Rosetta in OpenVS. Below are the details of my environment and parameters:
Processor: Intel Core i7-12700
Cores Us…
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moleculer-channels
redis adapter， After processing the message for a period of time, The increase in Redis data leads to an increase in server memory,
How to set up an automatic message recycl…
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From the sporotrichosis community I got a request which molecules would be great to screen against sporotrichosis too. I would suggest the fenarimols as a first choice as we have plenty synthesized. W…
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I can't get CPCM(water) to work with B97-3c for my molecule. Here's my input file:
```
molecule {
-1 1
O -3.79496408 -2.36260414 1.70152926
C -2.93101645 -1.66904914 1.1443072…
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I'm opening this issue to capture thoughts on a small library and CLI tool to aid QCArchive dataset submission for Open Force Field projects.
I'm thinking the library can do something like this:
…
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process_exporter_names attribute is passed as string in Json format as suggested in doc https://prometheus-community.github.io/ansible/branch/main/process_exporter_role.html .
Even though it works w…