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Some schemas (biolink, chemrof) predate the current conventions and use spaces in class names. These are camelized for URIs, python, etc. They are also camelized for .md names in docgen, and partially…
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One problem that can arise, is that we end up with more than one, more or less equally valid InchI string for the same metabolite in a model. The currently proposed strategy is to keep the most comple…
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In the [unique_id](https://docs.datamol.io/stable/api/datamol.mol.html#datamol.mol.unique_id) function, an MD5 hash is computed on the InChi key.
According to the InChI API reference for GetINCHIK…
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To go from Phytoplankton exometabolites to ModelSEED IDs, need to the CheBI Keys. My model currently has no CheBI Annotations.
Carlos and Mica may need to do the same in their models.
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From a few conversations with @mikolalysenko I learned that languages like R and libraries like scipy which are known for amazing math are just binding to the same old Fortran libraries (and in a few …
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I have downloaded and ran your code from GitHub in various environments (Colab, GC, AWS), however, when we change the yaml file to use the GPU server it throws an error specifying problems with the tr…
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Beware very long (> 80 char) file names and titles in SDFs, these can cause issues with components including RDKit and openeye parsing including segfaults.
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Using asXml() or getTextContect() doesn't read the diacritcs corectly. Why? Is there a setting that I'm missing?
Instead of those "?", there should be Ș, Ț, Ă
```
MUNICIPIUL BUCURE?TI, …
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**I can't find a way to ignore RDKit's warnings**
I'm using RDKit version 2019.03.4; I haven't been able to suppress the warnings that
pop up when trying to convert a SMILES string to a molecule …
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I'm converting InChI-Strings to MDL using the following lines of code:
```
public static String generateMolStringFromInChI(String inchi) throws CDKException, IOException {
InChIGeneratorFactory …