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**A daily record of activities by each contributor**
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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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It would be good to have some fleshed out use cases to understand what this file format will (and won't!) support. Here's a brainstormed list that probably reflects my biases:
Biomolecular
- A protei…
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Hi René,
I am getting the following Validator error:
```
10:33:21.420 ERROR massbank.cli.Validator - ACCESSION: MSBNK-BAFG-CSL23102611413
10:33:21.420 ERROR massbank.cli.Validator - ^
10:33:21.…
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I'm asking for advice, and potential solutions, for **a twitter bot that is able to tweet out pictures of molecules** to catch the eyes of chemists who may own related structures or know how to make t…
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### Basic information
* My operating system: Red Hat Enterprise Linux Server release 7.9 (Maipo)
* My MZmine version: 3.0.21 Beta
### What happened
Mouse clicks on the menu options in the GUI…
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We discussed this manuscript https://openreview.net/forum?id=S1gBgnR9Y7
Their setting is to use 1/3 of the images in the Cell Painting dataset that area also present in CHEMBL to predict 209 CHEMBL…
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tool_id: toolshed.g2.bx.psu.edu/repos/recetox/msmetaenhancer/msmetaenhancer/0.3.0+galaxy3
Job logs report the following
> -> ServiceNotAvailable - PubChem: inchi -> isomeric_smiles:
Service PubCh…
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From a few conversations with @mikolalysenko I learned that languages like R and libraries like scipy which are known for amazing math are just binding to the same old Fortran libraries (and in a few …
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Hello,
Thank you for making the M2OR database available; it has been instrumental in the development of GPCRs. However, I've observed that the download link on your official website is currently …