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I have an issue with DataSGroups. In my environment (accessing inchi.dll via old C interface) I always get valid output. With jna-inchi, I get only valid output without DataSGroups. Is this an issue o…
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There are also similar issues with KeyError "4".
Inputs:
- source: InChI=1S/C3H4O2/c1-3(5)2-4/h2H,1H3
- sink: InChI=1S/H2O2/c1-2/h1-2H
- rules: all from d2 to d12
- steps: 1
Here the traceba…
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This feature request seeks to _disable_ the Thiele ring depicting aromaticity, either a) as an option to toggle-on/off (similar to the CIP labels), or b) to disable this feature for good.
I just su…
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### PROBLEM DESCRIPTION
Skript is running and working so far (testes with one dimmer)
But ioBroker gets an error every 30s without any info why.
### REQUESTED INFORMATION
_Make sure your…
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Using either:
build_scripts\indigo-release-libs.py --preset=mac10.8
build_scripts\indigo-release-libs.py --preset=mac-universal
Causes the following error:
-- The C compiler identification is AppleC…
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We want to clarify what is meant by "there SHOULD still be coordination with RO, for example in the form of an issue submitted to the RO tracker." in http://obofoundry.org/principles/fp-007-relations.…
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The smoke tests fail after `inchi_string[8]` was added to the main code (but not the test suite), which **calculates the sum of neighbour atom index numbers** to detect degeneracy problem
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```Ruby
def read_molfile(filename)
raise "#{filename} doesn't exist." unless File.exist?(filename)
molfile = File.read(filename) # reads entire file and closes it
molfile.split("\n")
end
`…
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Submitting Author Name: Raoul Wolf
Submitting Author Github Handle: @RaoulWolf
Repository: https://github.com/RaoulWolf/chemspiderapi
Version submitted: 0.0.2 2021-03-15
Editor: @jooolia
Review…
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Is there any plans for an export function?
The most straight forward reference I could find is this: https://rdrr.io/cran/OrgMassSpecR/man/WriteMspFile.html