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Hi all,
Can you please give feedback on the metabolites page --http://datanator.info/metabconcs/Adenosine%20triphosphate/Escherichia%20coli
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With OB 3.0:
```
$ obabel -:"[H][C@@H](I)F" -d -oinchi
Segmentation fault (core dumped)
```
Presumably some interplay between the explicit and implicit H messes up the stereo object...?
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Hey everyone,
I am generating some library batch submission files and they fail during validation due to multiple errors. However, they should be correct with all the default values.
- PUBMED an…
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Example
PAN = Species('PAN')
PAN.rmm = 20
PAN.name = CNMEPSLE (Chemistry...)
PAN.LaTeX = CA$_2$OMNS
PAN.InChI
PAN.carbons = get_carbons(self.InChI)
The CSV format from MChem tools works ok en…
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Trying to use:
```
openforcefield.topology.Molecule.from_rdkit( rdmol, allow_undefined_stereo=False)
```
where the molecule in question is `c1c[cH:1][c:2](cc1)[CH2:3][c:4]2ccccc2`:
![image](https…
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Hello! I got IAtomContainer from .MOL file then convert it into INchi and back to IAtomContainer. Why i got two diffrent IAtomContainers?
![FROM INCHI](https://user-images.githubusercontent.com/22011…
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Hi, it seems jmztab fails to add columns above certain column count. This code demonstrates the issue:
```
import uk.ac.ebi.pride.jmztab.model.Assay;
import uk.ac.ebi.pride.jmztab.model.MZTabColu…
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Hello! I want to convert mol file into inchi, how can i do it in the simplest way?
I have problem with mol file reading.
> String filename = "C:\\Users\\-\\Desktop\\example.MOL";
> Inp…
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_From @smoretti on October 14, 2016 13:40_
We found about 1208 InChI strings that cannot be read by the software Chemaxon from the ModelSEED compound data.
E.g.
- cpd00194 InChI=1S/C12H14N2.Cl2H2/c1-…
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`SMILES` is an easy-to-use format for chemical structure input. I think it should be supported.
[`SMILES` on Wikipedia](https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system)
[O…