Skip to content





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

Web API Endpoints

Full resolution of all structural information conversion

InChI Conversion

InChIKey Conversion

Smiles Conversion,1-3H3

Mol Conversion,1-3H3



Structure Mass,1-3H3

Adduct Masses,1-3H3

Structure Fingerprint,1-3H3

Structure Drawing,1-3H3

Structure Similarity,1-3H3&smiles2=CN1C=NC2=C1C(=O)N(C(=O)N2C)C

Rapidly search pre-made libraries GNPS and MassIVE spectral data. Search by peaks in json format using query_spectrum:{%22n_peaks%22:15,%22peaks%22:[[165.06979370117188,0.38009798526763916],[167.072998046875,1.7413330078125],[179.07260131835938,0.2999509871006012],[180.08079528808594,100.0],[181.08859252929688,2.8455820083618164],[182.09649658203125,23.914995193481445],[192.08079528808594,0.6896359920501709],[193.0886993408203,0.2419929951429367],[208.07569885253906,3.9236950874328613],[210.09129333496094,51.83255386352539],[236.0706024169922,4.025279998779297],[253.09719848632812,21.652437210083008],[254.08120727539062,46.069068908691406],[255.0872039794922,0.3038550019264221],[271.1077880859375,0.7285820245742798]],%22precursor_charge%22:0,%22precursor_mz%22:271.1077}

Search by USI:

Parameters: * usi (mutually exclusive with query spectrum) * library: The pre-built library index, options are listed on the Fast Search GUI * analog: [Yes/No], Defaults to "No" * cache: [Yes/No], Defaults to "No" * lower_delta: defaults to 130 * upper_delta: defaults to 200 * pm_tolerance (Da): The tolerance for precursor mass matching in daltons, defaults to 0.05 * fragment_tolerance (Da): The tolerance for matching individual peaks in daltons, defaults to 0.05 * cosine_threshold: The minimum cosine threshold to be included in the results, defaults to 0.7 * query_spectrum (mututally exclusive with USI): A json formatted peak list

Public Dataset Files

Access spectral data by USI or SpectrumID Getting all files per dataset{accession}/files

Getting file path per USI{file usi}

Getting spectrum data from Spectrum ID{Spectrum ID}

JSON Peak List from USI{file usi}

JSON Peak List from USI (Example):