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### Summary
We need to implement unit tests for the different components within Ersilia to make sure our pipelines are robust and we are able to push with confidence.
Due to the [work](https://…
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The latest FooDB database has IUPAC, INCHIKEY, INCHI and SMILES equivalent identifiers for chemical compounds. there are no equivalent identifiers for nutrients.
sadly, previous versions of the da…
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Search by the InChiKey in various DBs.
# Tasks
1. Find out what DBs can be searched by InChiKey
2. Find out what information can be gathered by each DB
3. Implement BridgeDb to get the InChiKey…
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Hi Tuan ( @NTuan-Nguyen ),
Can you please simulate the CID spectra for attached compounds ?
Thanks !
Dinesh
[FAO_WHO_JECFA_Chemical_List_IDSL_ICEBERG_input.csv](https://github.com/user-attachm…
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From @rajeshdparmar
> Created new species: C15H28O5(7621)
> Created new forwards 1,3_Insertion_CO2 reaction: CO2(28) + C14H28O3(7186) --> C15H28O5(7621)
> CRITICAL: Congratulations! You appear to hav…
rwest updated
9 years ago
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Hi,
can you predict those please?
HMDB 65k metabolites in positive [M+H]+ mode.
Thank you!
[HMDB-65k-positive.csv](https://github.com/user-attachments/files/17004054/HMDB-65k-positive.csv)
…
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Hi ChEBI team,
based on https://github.com/ebi-chebi/ChEBI/issues/4364 I decided to run some queries on ubergraph to check for more potential duplicates. I've spot checked a few terms from the quer…
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Currently for CHIKV_Mac these similar molecules are assigned four different compound ID's
- `OC[C@@H]1CCC[C@@H]1Nc1ccc2[nH]cnc2c1Cl`: v4a
- `OC[C@H]1CCC[C@@H]1Nc1ccc2[nH]cnc2c1Cl`: v5a
- `OC[C@@H…
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Objective: This issue is to get the HMDB ID for nutrients in the FoodData Central database.
- Download the FoodData Central DB (FDC) Foundation foods database at https://fdc.nal.usda.gov/download-d…
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Currently, canonical SMILES are being used to ...
- split the training set into cross-validation folds (create_training_sets.py)
- tabulate the frequency with which unique molecules appear in any …