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**Describe the feature:**
If the value of a field is stored as a string having newlines in Elasticsearch, the feature may enable the user to display the string which parses "\n" as a newline in the s…
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Hi, I'm trying to build RDKit from source on Ubuntu. I have set $RDBASE to RDKit directory and LD_LIBRARY_PATH to $RDBASE/lib. When I do cmake it works fine, but I ran into a problem when I do make; t…
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It feels to me like we are mostly done.
Once the open PRs are merged and the two issues #16 and #17 are closed I would like to do some final testing on my end by putting a high volume of reactions …
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Job crashed with the following error message:
`pydas.daspk.DASPKError: DASPK returned with an IDID = -6, Repeated error test failures occurred on the last attempted step in DDASPK. A singularity in t…
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Hello,
I was trying to extract sink from different sbml models. When I compared the sink extracted by ``rptools`` and the compounds with MNXM IDs I extracted from the model manually, I noticed that…
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Is there a way to get InChI for the molecule?
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Among the InChI strings in `strings.txt`, there is one which looks suspicious:
https://github.com/metamolecular/inchi-grammar/blob/a3945daa30e719535363ac5309d4deac9a3106da/strings.txt#L25
It is sy…
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I installed rdkit using conda as mentioned on #84.
```
conda create -c rdkit -n my-rdkit-env rdkit=2019.09.2
```
Then, when I try to use `MolLogP`:
```
df['mol'] = df.inchi.apply(MolFromInc…
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I added a variety of test cases from https://github.com/IUPAC-InChI/RInChI/ in PR #10.
@ntk73 Please merge PR #3 first, then PR #10.
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This is probably some sort of operator/configuration error, but using the 2.8-SNAPSHOT, I'm able to get an InChIGeneratorFactory but when I call genInChIGenerator on it, I get the following error:
…