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ChemicalStructureWebService

Web Server for Chemical Structure pictures as well as other chemical structure things

unittest production-integration

Web API Endpoints

Full resolution of all structural information conversion

https://structure.gnps2.org/convert?smiles=CCO

InChI Conversion

https://structure.gnps2.org/inchi?smiles=CN1C=NC2=C1C(=O)N(C(=O)N2C)C

InChIKey Conversion

https://structure.gnps2.org/inchikey?smiles=CN1C=NC2=C1C(=O)N(C(=O)N2C)C

Smiles Conversion

https://structure.gnps2.org/inchikey?smiles=InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3

Mol Conversion

https://structure.gnps2.org/mol?smiles=InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3

ClassyFire

https://structure.gnps2.org/classyfire?inchi=InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3

Formula

https://structure.gnps2.org/formula?inchi=InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3

Structure Mass

https://structure.gnps2.org/structuremass?inchi=InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3

Structure Fingerprint

https://structure.gnps2.org/structurefingerprint?inchi=InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3

Image Creation

https://structure.gnps2.org/structureimg?inchi=InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3

Structure Similarity

https://structure.gnps2.org/structuresimilarity?inchi1=InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3&smiles2=CN1C=NC2=C1C(=O)N(C(=O)N2C)C

Unit Testing

nose2 -v

Integration Testing

For local testing go to integration testing folder

sh ./test_local.sh

for production

nose2 -v