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**Describe the bug**
Tautomer canonicalization of the identical molecules below gives different tautomers
**To Reproduce**
```
smiles_mol = Chem.MolFromSmiles("CC(C)=CCc1c2c(c(O)c3oc4cc5c(c(O)…
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I've got an input SMILES string for which bingo produces different similarity results depending on whether the indexed molecule is provided as inchi or SMILES. I need to have the similarity results b…
twall updated
2 years ago
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For eg https://data.datacite.org/application/vnd.datacite.datacite+xml/10.14469/hpc/2591 which was registered very recently, the metadata fields are incomplete.
The entry
InChI=1S/C17H14N2…
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https://wwwdev.ebi.ac.uk/chebi/beta/CHEBI:53020
It seems to add the number 2 in front of the formula which needs fixing.
The Mass, InChI and InChIKey calculated are different to the ones genera…
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See comments on #8
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### Basic information
* My operating system: Windows 11
* My mzmine version: 4.1.0
### What happened
I tried to create my spectral library from the library generation workflow following the …
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When reading the data we should use unified column headers for downstream processing.
Current header in MAF are (plus potential mapping)
`database_identifier`
`chemical_formula`
`smiles` => `smile…
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`ppc64le` builds are emulated so they run like 6x slower. We could think of cross-compiling those, but anyway `rdkit` is vendoring a few dependencies according to the logs, so we should probably provi…
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Hi,
I'm using RDkit version `2016.09.2`:
import rdkit
rdkit.__version__
'2016.09.2'
Compiled with InChI support. Now for this InChI string:
InChI=1S/C5H12N14O7/c6-1(16-18…
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org.openscience.cdk.exception.CDKException: Cannot assign Kekulé structure, non-sigma bond order has already been assigned?
at org.openscience.cdk.aromaticity.Kekulization.kekulize(Kekulization.java…