The current, latest version of the MolPort API is v3.0. To prevent broken experiences for people, we strongly recommend to upgrade your application to the latest API version. Please, visit MolPort API History of Changes for the latest changes in API interfaces and/or data structures.
MolPort API is implemented as REST interfaces. REST stands for Representational State Transfer. It relies on a stateless, client-server, cacheable communications. JSON (JavaScript Object Notation) is used as a lightweight data-interchange format.
MolPort JSON request generic form is specific for API interface. Please, check the API Documentation to see the data structures that are used.
MolPort JSON response generic form:
where:
Status – int; possible values:
1 – operation was successful,
2 – operation was not successful;
Message – string; short informative, human readable message;
Version – string; version number of returned MolPort JSON data objects;
Data Object – json; JSON representation of returned data objects.
Description: Method to load information about molecule from database if MolPort compound ID is known.
Request:
| METHOD | GET |
| URL |
api.molport.com/api/molecule/load?molecule={MolPort molecule id}|{molecule id}&username={username}&authenticationcode={authentication code} |
Response:
| DATA TYPE | JSON |
| JSON |
Id – int; molecule identifier in MolPort database; |
Example:
| URL |
api.molport.com/api/molecule/load?molecule=2325020&username=john.spade&authenticationcode=fasdga34a3 |
| REQUEST |
MolPort compound ID 2325020 or MolPort-002-325-020 in URL |
| RESPONSE |
{
"Result": {
"Status": 1,
"Message": "Molecule found!"
},
"Data": {
"Molecule": {
"Id": 2325020,
"MolPort Id": "MolPort-002-325-020",
"SMILES": "CCOC(O)c1[nH]c2ccc(C)cc2c1NC(O)CC",
"IUPAC": "ethyl 5-methyl-3-propanamido-1H-indole-2-carboxylate",
"Formula": "C15H18N2O3",
"Molecular Weight": 274.32,
"Status": "shop",
"Type": "stock",
"Largest Stock": "124",
"Largest Stock Measure": "mg",
"Largest Stock Measure Id": 234,
"Catalogues": {
"Screening Block Suppliers": [
{
"Supplier Name": "Specs",
"Supplier Id": 2070,
"Minimum Order": 200,
"Currency": "USD",
"Currency Id": 2,
"Catalogues": [
{
"Catalog Id": 84777984,
"Catalog Number": "AG-690/10530016",
"Stock": 2,
"Stock Measure": "mg",
"Stock Measure Id": 234,
"Last Update Date": "today",
"Available Packings": [
{
"Amount": 2,
"Measure": "mg",
"Measure Id": 234,
"Price": 32.20,
"Currency": "USD",
"Currency Id": 2,
"Delivery Days": 7
}
]
}
],
"Shipment Costs": [
{
"Price": 50,
"Currency": "USD",
"Currency Id": 2,
"Location Type": "REGION",
"Location": "EUROPE",
"Location Id": 1,
"Shipment Type": "Basic Shipping",
"Shipment Type Id": 3
},
{
"Price": 50,
"Currency": "USD",
"Currency Id": 2,
"Location Type": "REGION",
"Location": "USA",
"Location Id": 2,
"Shipment Type": "Basic Shipping",
"Shipment Type Id": 3
},
{
"Price": 50,
"Currency": "USD",
"Currency Id": 2,
"Location Type": "REGION",
"Location": "CANADA AND MEXICO",
"Location Id": 3,
"Shipment Type": "Basic Shipping",
"Shipment Type Id": 3
},
{
"Price": 50,
"Currency": "USD",
"Currency Id": 2,
"Location Type": "REGION",
"Location": "OTHER LOCATIONS",
"Location Id": 4,
"Shipment Type": "Basic Shipping",
"Shipment Type Id": 3
}
]
},
],
},
"Synonyms": [
"ethyl",
"ethyl 5-methyl-3-(propanoylamino)-1H-indole-2-carboxylate"
],
},
"Version": "v.1.1",
}
}
|
Description: Method to search molecules with chemical search if SMILES is known.
Currently supported chemical search types are:
1) exact search;
2) exact fragment search;
3) similarity search;
4) perfect search;
5) substructure search;
6) superstructure search;
Request:
| METHOD | POST |
| URL |
api.molport.com/api/chemical-search/search |
| JSON |
User Name – string; username provided by MolPort; |
Response:
| DATA TYPE | JSON |
| JSON |
{
"Id": [MolPort molecule id],
"MolPort Id": [formatted MolPort molecule id],
"SMILES": [SMILES],
"Similarity Index": [Similarity index]
}
where: |
Example:
| URL |
api.molport.com/api/chemical-search/search |
| REQUEST |
{
"User Name":"john.spade",
"Authentication Code":"fasdga34a3",
"Structure":"CC(C)(C)OC(=O)N1CCCCCC1C(O)=O",
"Search Type":4,
"Maximum Search Time":60000,
"Maximum Result Count":1000,
"Chemical Similarity Index":0.9
}
|
| RESPONSE |
{
"Result": {
"Status": 2,
"Message": "Size: 2"
},
"Data": {
"Molecules": [
{
"Id": 28065133,
"MolPort Id": "MolPort-028-065-133",
"SMILES": "CC(NC(O)COc1ccc(cc1)C(C)O)c1cccs1",
"Canonical SMILES": "CC(=O)C1=CC=C(C=C1)OCC(=O)C2=CN(CCC#N)C3=CC=CC=C23",
"Verified Amount": 0,
"Unverified Amount": 1000,
"Similarity Index": 0.0
}
],
"Version": "v.1.1"
}
}
|
Example below describes how to run the MolPort JavaScript API demo project.
Please, perform the following steps:
1. Download the MolPort archive MolPort-Molecule-v.3.0.zip with HTML file. Decompress the download archive.
2. Open HTML file in browser.
3. Enter username and authentication code provided by MolPort.
4. Specify SMILES and chemical search type.
5. Execute chemical search.
Provided example uses AJAX (JSONP) to overcome cross-domain limitations. jQuery library is used to execute AJAX requests. Current example can be used reused without any limitations.
Please, contact MolPort to aquire username and password/athentification code.
{ "Result": { "Status": 1|2, "Message":
},
"Data": {
"Version": ,
… [Data Object] …
}
}