A CLI to transform glycan nomenclature into SMILES and reactions
Project description
Examples
- Convert glyco nomenclature of a sphingolipid into SMILES with defined n-acyl and sphingoid base
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
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)
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
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