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**Project details:**
- Project Name: LLaMP
- Github URL: https://github.com/chiang-yuan/llamp
- Category: language-models
- Labels: materials-discovery, cheminformatics, generative, MD,…
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https://github.com/vatlab/sos-docs/blob/master/development/update-website
We can copy this script and adapt its use of blc here to check the vat-docs site.
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As a followup on my PR #1709, there were tools in workflows I could not attach the correct tool_shed_repository to:
Topic | Tutorial | Tutorial name | Tutorial file name | Tool name [Tool id] t…
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**Have you checked the [list of proposed rules](https://github.com/Benjamin-Lee/deep-rules/issues?q=is%3Aissue+is%3Aopen+label%3Arule) to see if the rule has already been proposed?**
- [X] Yes
…
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Hello,
I would like to submit this list of material I use to teach cheminformatics as an awesome list and whether this is appropriate?
https://github.com/Sulstice/Cheminformatics-Teaching-Mater…
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The one indexed in PyPI is 2.1. It would be great if the latest version is also in PyPI. Thanks.
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This all looks great! Will definitely be helpful for improving BAR overlap.
![image](https://user-images.githubusercontent.com/43652597/93026408-b1fe8580-f5fd-11ea-9d71-2206c8f8760c.png)
So th…
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Using version 3.2 of parmed and running this script:
```python
from rdkit import Chem
import parmed as pmd
print("parmed:")
struct = pmd.load_file('ccl4.mol2',structure=True)
for a in stru…
bkpgh updated
3 years ago
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- [x] I believe this to be a bug with Open Babel
- [ ] This is a feature request
## Environment Information
Open Babel version: 3.1.1, installed with conda from conda-forge (also checked quic…
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When trying to start the project I run into several errors, among them are:
- Classpath problems
- Missing inchiPet.jar dependency when building the docker file
Steps to reproduce:
- mvn cle…
Adoro updated
4 years ago