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I think we should use LinkML: https://linkml.io/linkml/intro/overview.html#a-bridge-between-frameworks
This is can be used to collected arguments in favor and against.
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Import open data from Massbank (https://github.com/MassBank/MassBank-data).
Seems the data is in nicely structured txt files, so import *should* be straight forward.
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I am going to eliminate the drop down for name, inchi, tag, synonym and formula. They will only be on the advanced search page. The functionality to search by INCHI, formula, and name will still be th…
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Using the CDK (Chemistry Development Kit), which uses a JNA library to the InChI native code library, ABCL fails to find the native code library when it is contained in a jar. If I put the dylib in /u…
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Openeye now supports a universal identifier (canonical protomer). This will be added to the identifiers generated by cmiles so that all protomers of the same compound can be indexed with the same iden…
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### Endpoints result different drug sets.
For example:
```r
perts("ANXA1", "CXCR2")$pert_iname != rep_drug_targets("ANXA1", "CXCR2")$pert_iname
```
----
Another ```pubchem_cid``` source:
…
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Hello everyone,
I would like to start using my Oasis as an inventory management system. I had a play around with the default schemas (Substance ELN, Sample ELN) that are built into NOMAD, and I bel…
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I describe the issue here because `rinchi` is just a wrapper around this functionality, and nothing we can change in `rinchi` would make a difference to this issue:
```
library(rcdk)
library(rinc…
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`C[n]1c(=O)ccc2cc(ccc12)Nc1[n]c([n]cc1Cl)N1C[C@H](C)C[C@H](C)C1`
`CN1C(=O)C=CC2=CC(=CC=C12)NC1=NC(=NC=C1Cl)N1C[C@H](C)C[C@H](C)C1`
inchi key `MYXSMUMMYLUNSW-OKILXGFUSA-N`
Depending on which SMILE…
twall updated
2 years ago
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This morning I am feeling very inspired by some work that @anastasiyaprymolenna , @sierra-moxon and others were doing last night. I'm talking about reviewing a [PR I made for simplifying ChemicalConve…