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```Python
def test_ecoli_vmh_chebi(self):
# load the e.coli core model and bulk annotate the metabolites. Check if any annoation tkes place (Chebi should cover all metabolites)
mod…
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Just the id -> inchi string file is 15GB uncompressed and around 4GB compressed. So we have to offer the downloaded version somewhere as a download
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**Description:**
- RDKit Version: 2018.09.1
- Platform: Windows
I am running a Jupyter notebook which uses the rdkit.Chem.MolStandardize.rdMolStandardize.ChargeParent(...) function for cleaning…
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**Steps to Reproduce**
1. Execute in standalone mode /v2/indigo/layout with the following parameters:
struct:
[struct.zip](https://github.com/epam/Indigo/files/6991521/struct.zip)
options: …
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Salutare,
Am mutat conversația aici de pe #548 ca să purtăm în continuare discuțiile despre un posibil API pentru definiții.
Reiau cîteva dintre ideile pe care le-am pus pe masă:
---
Sit…
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**Deliverable this task is associated with**
This task is the deliverable, please add issues as needed to break up work
**RACI**
_Tag people in their roles_
- Responsible: @anastasiyaprymolenna …
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- [x] I believe this to be a bug with Open Babel
- [ ] This is a feature request
## Environment Information
Open Babel version: 3.1.1.1
Operating system and version: ubuntu 16.04
## Expected …
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**Describe the bug**
RDKit 2024.03.6 fails to build on Mac with certain options.
```sh
rdkit/Code/RDGeneral/RDExportMacros.h:19:10: fatal error: 'boost/config.hpp' file not found
#include
``…
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Tried out the following data model:
**Version: 0.2.2**
```md
# Data structure of a calibration experiment
This data model describes the structure of a calibration experiment for an analyte. Th…
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I am using ChEBI Ontology to get synonym type from a compound, however, when I try to use `synonym.type` I am getting None. I found this related issue #12 , and I guess this should not be happening in…