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**Expectation**
1. Positions obtained from an interchange object should include all the particles in the system, including virtual sites.
2. Various API points for getting positions should all lea…
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### Model
Molecular weight - eos3b5e
### Molecules
CCCCC
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Working with the latest build of IMD (I think), sometimes I cannot interact with the simulation. This seems to occur randomly, and I can interact again with the simulation by closing & reopening the s…
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I encountered a problem when using YASARA to calculate hydrogen bonds, PIPI bonds, ca-pi bonds and saltbrige between proteins and small molecules.
My yasara version is: 22.5.22.
The command I used…
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We need to annotate manually-curated molecules with the following information:
- Target: mPro, Spike, ...
- Phenotypic Assay: 0 or 1
- Target Assay: 0 or 1
- Docking: 0 or 1
- IC50: value in uM…
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Since going with atomic design pattern is a good idea, I want to create multiple atoms molecules for the project. later in organisms, template and pages we can just make use of various versions of ato…
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Hi,
I just made a fresh install of deepqmc. I'm using Conda as an environment management tool. I did:
```
$ conda create --name deepQMCEnv python=3.10
$ conda activate deepQMCEnv
$ mkdir deepqm…
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## ❓ Questions & Help
Hi, after training deepchem model, I am using a saved model for solubility prediction. But the save model is giving different value of solubility everytime I am running it. …
snoze updated
1 month ago
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### Model
Morgan Fingerprints - eos4wt0
### Molecules
CCC/C(O)=N/C(C(O)=O)CCO
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### Model
Molecular weight - eos3b5e
### Molecules
CCC/C(O)=N/C(C(O)=O)CCO