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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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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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Tot io că nu știu dacă se vede în threadul închis postarea.
Dacă da, scuze le poți comasa.
Subtitrări-noi merge de ieri, apare și regielive dar când selectez subtitrarea îmi dă eroare.
În log zic…
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Via email from @godotalgorithm (thank you for reporting it, Jonathan!)
> I'm maintaining MOPAC, which became an open-source project last year https://github.com/openmopac/mopac. I'm also maintaining …
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Since InChI stores mass as a delta you need to know what the base line it is a delta from. The InChI API (and by extension JNA InChI) is asymmetric in that you pass in an exact mass and get a "isotopi…
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After extending the H_abstraction family I'm running into the following problem:
For the reaction
NO2 + CH2(S) -> HONO + CH
RMG-Py finds the reverse reaction
HONO + CH -> NO2 + CH2(T)
RMG stops bec…
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Lots of SMILES and InChI validation errors in ord-data with latest RDKit.
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Hi all, the US EPA API is back. See https://api-ccte.epa.gov/docs/chemical.html. However, an APIkey is required to retrieve the data. Hence, we need to decide, if people should use their own APIkey (t…
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Example NMR measurement:
```
"AXP-1'_2-22_C1-1_Lung_allogenic_42days_170427_UKy_GCH_rep1-polar-NMR_A-NMR2": {
"assignment": "AXP-1'",
"base_inchi": [
"InChI=1S/C10H14N5O7P/c11…
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I am parsing this InChI:
```
InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6+/m1/s1
```
and producing an image with `DepictionGenerator`.
I expect an image like:
![image…