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Hi @TomkUCL @edwintse @jemimahaque - do we have some synthetically accessible versions of the cyclic compound @H-agha had been pursuing (https://github.com/StructuralGenomicsConsortium/CNP4-Nsp13-C-te…
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_This post is draft till this text is removed_
Meeting April 6th at **4pm** UK time at https://ucl.zoom.us/j/92800004715. Follows on from #113
Recording: https://youtu.be/r0jlMNrJTr0
On the c…
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As discussed in previous project meetings (#37, #38), we are interested in crowdsourcing physical samples of additional compounds to screen that are related to Series 2. In addition to sending samples…
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Hi there. Now I'm using the batch mode to virtually screen a super large database. I wonder if there is any way that I can assign different arguments to some targets in the batch? For instance, I'm cu…
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The goal is to use my [graph-based genetic algorithm](https://doi.org/10.1039/C8SC05372C) (GA) to maximise pIC50 values predicted using machine learning (ML). Here are some preliminary results.
**M…
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Given two identified nodes, return any subgraph path which connects them (by diverse, user set criteria of “similarity”?). Infer what kind of similarity metric is needed (by category types).
Connecte…
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**Affected BGC**
BGC0000249
**Describe the error**
Structure doesn't match the linked structures from NPAtlas or PubChem.
kblin updated
2 years ago
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```
In the fsmbook there is a so called compounding exercise (p 248), but it is not
worked out, with other words, it does not show, how to compound words and how
to filter out unlikely compounds. Al…
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### System details
RStudio Edition : Desktop
RStudio Version : 2024.04.1+748
OS Version : Windows 10
R Version : 4.2.0
### Steps to reproduce the problem
geo…
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@MattTPinn important JSON schema in https://github.com/NPAtlas/npatlas_curator/blob/main/dataset_schema.json