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PubChem looks like has informative description from their website:
https://pubchem.ncbi.nlm.nih.gov/compound/16051951
> Description
> Clindamycin hydrochloride is a S-glycosyl compound.
> ChE…
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Hi all,
I've been using MD for some time now on proteins only, but now I'm trying to run it with a ligand. I'm trying to use the GAFF force field to simulate the binding of HAP-18, a virus capsid m…
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Building data currently in use at CARES uses the `gml_id` parameter as a unique identifier rather than `iri`, and the `iri` field is not present in Postgres/PostGIS (and hence missing from the generat…
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> As part of the new PSI spectral library format, it will be possible to annotate the interpretations of individual peaks, as is already done in NIST, SpectraST, and PeptideAtlas libraries. However, t…
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Hi,
I wonder if the SELFIES algorithm can create canonical SMILES/SELFIES natively? Or is that something that has to be done with RDKit?
````
# SELFIES roundtrip based on example
# [Ref1] https…
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Prepare test pipelines with [snakemake](https://snakemake.readthedocs.io/en/stable/) in order to deploy test jobs (SLURM) on HPC.
# ChEMBL (latest version, 30)
https://www.ebi.ac.uk/chembl/
# C…
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https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:67849
The name should be simplified and the entry "Mevalonlactone" without enantiomeric specification is missing.
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As far as I can tell, this is because there are now two PubChem entries for water:
- https://pubchem.ncbi.nlm.nih.gov/compound/962 (type biolink:SmallMolecule)
- https://pubchem.ncbi.nlm.nih.gov/com…
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Please check that the model is working and refactor it model to the latest eos-template structure.
The workflows have already been updated, you can start by checking if the Actions have run successful…
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Original SMILES `Nc1ccc(cc1)C2(CCC(=O)NC2=O)C3CCCCC3` produces two different SMILES using `SmilesGenerator.createSMILES(IAtomContainer...)`, more or less random. the SMILES are of course equivalent, b…