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Dear InChI Isotopologue and Isotopomer Development Team,
thanks for your initiative to develop enhanced specifications within the regular InChI standard for representing isotopic species.
We are…
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Current Scenario:
```ts
import refNAPI from "ref-napi";
import StructType from "ref-struct-di";
import ArrayType from "ref-array-di";
const NAPIStructType = StructType(refNAPI);
const NAPI…
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From my email:
```
Hi,
I'm running into grief with write.molecules() in rcdk. Any molecules
that I am inputting with an aromatic ring containing double bonds, have
those double bonds delo…
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Hello, I just used isocor2 to correct my mass distribution vector data. I noticed that in the result, there are areas for isotopologues that were not detected before correction, like this one:
…
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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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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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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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Hi,
I would like to combine compound generation results from SIRIUS, MetFrag and Library (massbank) and annotateSuspects() using default genIDLevelRulesFile. I know annotateSuspects() is only optimis…
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- In https://github.com/manufac-analytics/inchi/pull/7/files, we ported different type-structs to JS/TS formats.
- Now we want to instantiate each of those type-structs.
For example, we already ha…
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```c
/*
* International Chemical Identifier (InChI)
* Version 1
* Software version 1.06
* December 15, 2020
*
* The InChI library and programs are free software developed under the
* au…