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@matteoferla knows something about this - link up with Tim and Jenke
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- RDKit Version: rdkit-Release_2024_03_6
- Operating system: Ubuntu 20.04
- Python version (if relevant): 3.8
- Are you using conda? NO
- If you are using conda, which channel did you install th…
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## Purpose
Because it's a complicated topic, and to maintain the ability to restart this discussion in the future, I think it's important to record our design decisions with regard to stereochemistry…
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Related to #51.
### Move workflow to a separate repository: ###
- [x] [TUCAN-nest/ChEMBL-test](https://github.com/TUCAN-nest/ChEMBL-test)
### Separate Snakemake rules and Python code: ###
At t…
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Hi,
I'm currently working on upgrading my [parser](https://github.com/Midnighter/BRENDA-Parser) for the BRENDA flat file download. I've implemented a few SQLAlchemy models that seemed fitting for t…
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Hello, I recently began using PubChemPy, and thank you for creating this incredible platform! I am attempting to find the SMILES of over 500 compounds via the `get_compound()` function however the onl…
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@timtreis asked:
> just wanted to follow up on the segmentation of JUMP. We’re running a small study right now to identify the optimal CellPose parameters for the U2OS cells and would then segment …
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This issue contains the lists of small molecules developed by Konstantin at UNC using generative modelling, along with PowerPoint slides of the methods used to generate the list. By trying several dif…
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**A daily record of activities by each contributor**
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Hi OSM,
I've been having conversations with @mattodd about alternatives to Github for collaboration and communication. He asked me to expand the conversation to everyone, hence this issue.
My co…