Metadata-Version: 2.4
Name: glycosphingotool
Version: 0.1.0
Summary: A CLI to transform glycan nomenclature into SMILES and reactions
Author-email: Anastasia Sveshnikova <sveshnikova.ana@gmail.com>
Project-URL: Homepage, https://github.com/anasves/glycosphingotool
Project-URL: Issues, https://github.com/anasves/glycosphingotool/issues
Requires-Python: >=3.9
Description-Content-Type: text/markdown
Requires-Dist: click>=8.1
Requires-Dist: rdkit>=2023.03.1
Requires-Dist: pandas>=1.4
Requires-Dist: networkx>=3.0
Requires-Dist: openpyxl>=3.1
Requires-Dist: rxnsmiles2rinchi
Requires-Dist: xlrd


## Examples

* Convert glyco nomenclature of a sphingolipid into SMILES with defined n-acyl and sphingoid base

```bash
glycosphingotool convert "NeuAcalpha2-3Galbeta1-4GlcCer" --nacyl CCC --sphingoid "[C@H](O)/C=C/CC"
```
* Generate synthesis reactions for glyco nomenclature of a sphingolipid, generate reactions SMILES, RInChI and Web-RInChIKeys with defined n-acyl and sphingoid base

```bash
glycosphingotool generate "NeuAcalpha2-3Galbeta1-4GlcCer" --nacyl CCC --sphingoid "[C@H](O)/C=C/CC" --output-folder "NeuAcalpha2-3Galbeta1-4GlcCer"
```

* Process all the Excel file downloaded from SphingoMAP (the original link is currently broken at the original resource)

```bash
glycosphingotool process-all --output-folder 'results_SphingoMAP' --nacyl CCC --sphingoid "[C@H](O)/C=C/CCCCCC"
```

The source SphingomapkeyV1.4.xls can be found in src/glycosphingotool/assets
