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Hi!
this is just to record a small inconsistency in the behavior from 2.6 to 2.7. In particular, while the javadoc for [InChIGeneratorFactory.getInChIGenerator(IAtomContainer container, String option…
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## Patterns
- [ ] INFO:root:class "chemical entity" slot "chemical formula" does not reference an existing slot. New slot was created.
- [x] INFO:root:Default_range not specified. Default set to …
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**Is your feature request related to a problem? Please describe.**
On Debian, the rdkit package doesn't have inchi support.
Apparently, Debian will not update the supported inchi version because of …
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A SMILES of trans-butene (`C/C=C/C`) results into nested groups:
```
$ h5ls SPICE.hdf5/C
C=C Group
$ h5ls SPICE.hdf5/C/C=C
C.[Na+] Group
$ h5ls SPICE.hd…
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**Steps to Reproduce**
1. Launch Ketcher in Remote mode.
2. Click the Open button.
3. Type "InChI=1/C11H12/c1-3-5-7-9-11-10-8-6-4-2/h1H,5,7-8,10H2,2H3" into dialog field.
4. Click OK.
**Expecte…
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**Steps to Reproduce**
1. Open Ketcher
2. Click the Save As button (for empty canvas).
3. Choose the 'InChi' format.
**Expected behavior**
The input field contains InChI=1S// string.
**Actua…
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Hi all.
**Describe the bug**
`pyForceFieldConstraints` test from `RDKIT-2022-03.2` is failing in Fedora 37 **PowerPC Little Endian** (devel branch):
```
/builddir/build/BUILD/cmake-3.23.0-rc2/…
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Dear CDK support,
My team develops an information system used in metabolomics. We have features to automatically compute inchikey structural representation for each added chemical compound based on i…
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- [X] I believe this to be a bug with Open Babel
## Environment Information
Open Babel version: 3.1.1 (3.1.1+dfsg-6+b1)
Operating system and version: Linux Debian 12/bookworm (branch testing)
…
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**Steps to Reproduce**
1. Click the 'Open From File' button.
2. Choose inchi-file (cyclopentyl.inchi).
[cyclopentyl.zip](https://github.com/epam/ketcher/files/7194175/cyclopentyl.zip)
3. Click t…