Difference between revisions of "Chemspace API"

From DISI
Jump to navigation Jump to search
(Created page with "This is a quick guide on how to use Chemspace API to get pricing information. Link to Chem-space's API https://api.chem-space.com/docs/ == Email info@chem-space.com to obtain...")
 
Line 26: Line 26:
 
   -H  "Content-Type: multipart/form-data" \
 
   -H  "Content-Type: multipart/form-data" \
 
   -F  "SMILES=CC(N)=O"
 
   -F  "SMILES=CC(N)=O"
 
OUTPUT:
 
{
 
  "count": 3,
 
  "filtered": 1014,
 
  "all": 1014,
 
  "items": [
 
    {
 
      "csId": "CSCS00011325247",
 
      "link": "https://chem-space.com/CSCS00011325247",
 
      "smiles": "CNC(=O)C=C",
 
      "molFormula": "C4H7NO",
 
      "cas": "1187-59-3",
 
      "mfcd": "MFCD00053693",
 
      "properties": {
 
        "mw": 85.106,
 
        "hac": 6,
 
        "logp": -0.050319255333333,
 
        "rotb": 1,
 
        "hba": 1,
 
        "hbd": 1,
 
        "ringCount": 0,
 
        "fsp3": 0.25,
 
        "tpsa": 29.1
 
      },
 
      "offerCount": 4,
 
      "offers": [
 
        {
 
          "vendorName": "Alichem",
 
          "vendorCode": "A490019437",
 
          "shipsWithin": 42,
 
          "purity": 95,
 
          "prices": [
 
            {
 
              "pack": 1,
 
              "uom": "g",
 
              "priceUsd": 276,
 
              "priceEur": 232
 
            },
 
            {
 
              "pack": 5,
 
              "uom": "g",
 
              "priceUsd": 805,
 
              "priceEur": 676
 
            }
 
          ]
 
        },
 
        {
 
          "vendorName": "Angel Pharmatech Ltd.",
 
          "vendorCode": "AG112245",
 
          "shipsWithin": null,
 
          "purity": 95,
 
          "prices": [
 
            {
 
              "pack": 1,
 
              "uom": "g",
 
              "priceUsd": null,
 
              "priceEur": null
 
            }
 
          ]
 
        },
 
        {
 
          "vendorName": "Arctom Chemicals LLC",
 
          "vendorCode": "AC003290",
 
          "shipsWithin": null,
 
          "purity": 95,
 
          "prices": [
 
            {
 
              "pack": 1,
 
              "uom": "g",
 
              "priceUsd": null,
 
              "priceEur": null
 
            }
 
          ]
 
        },
 
        {
 
          "vendorName": "Advanced Organic Synthesis, LLC",
 
          "vendorCode": "AOS00HEPL",
 
          "shipsWithin": 20,
 
          "purity": 95,
 
          "prices": [
 
            {
 
              "pack": 1,
 
              "uom": "g",
 
              "priceUsd": null,
 
              "priceEur": null
 
            }
 
          ]
 
        }
 
      ]
 
    },
 
    {
 
      "csId": "CSSB00011997587",
 
      "link": "https://chem-space.com/CSSB00011997587",
 
      "smiles": "CC1CC(=O)N1",
 
      "molFormula": "C4H7NO",
 
      "cas": "5303-64-0",
 
      "mfcd": "MFCD06217521",
 
      "properties": {
 
        "mw": 85.106,
 
        "hac": 6,
 
        "logp": -0.45169547866667,
 
        "rotb": 0,
 
        "hba": 1,
 
        "hbd": 1,
 
        "ringCount": 1,
 
        "fsp3": 0.75,
 
        "tpsa": 29.1
 
      },
 
      "offerCount": 2,
 
      "offers": [
 
        {
 
          "vendorName": "UORSY",
 
          "vendorCode": "BBV-38288479",
 
          "shipsWithin": 2,
 
          "purity": 95,
 
          "prices": [
 
            {
 
              "pack": 1,
 
              "uom": "g",
 
              "priceUsd": 785,
 
              "priceEur": 748
 
            },
 
            {
 
              "pack": 2.5,
 
              "uom": "g",
 
              "priceUsd": 1539,
 
              "priceEur": 1465
 
            },
 
            {
 
              "pack": 5,
 
              "uom": "g",
 
              "priceUsd": 2277,
 
              "priceEur": 2168
 
            },
 
            {
 
              "pack": 10,
 
              "uom": "g",
 
              "priceUsd": 3376,
 
              "priceEur": 3215
 
            }
 
          ]
 
        },
 
        {
 
          "vendorName": "Enamine Ltd",
 
          "vendorCode": "EN300-1251051",
 
          "shipsWithin": 2,
 
          "purity": 95,
 
          "prices": [
 
            {
 
              "pack": 1,
 
              "uom": "g",
 
              "priceUsd": 785,
 
              "priceEur": 748
 
            },
 
            {
 
              "pack": 2.5,
 
              "uom": "g",
 
              "priceUsd": 1539,
 
              "priceEur": 1465
 
            },
 
            {
 
              "pack": 5,
 
              "uom": "g",
 
              "priceUsd": 2277,
 
              "priceEur": 2168
 
            },
 
            {
 
              "pack": 10,
 
              "uom": "g",
 
              "priceUsd": 3376,
 
              "priceEur": 3215
 
            }
 
          ]
 
        }
 
      ]
 
    },
 
    {
 
      "csId": "CSCS00020675986",
 
      "link": "https://chem-space.com/CSCS00020675986",
 
      "smiles": "CC(=O)N1CC1",
 
      "molFormula": "C4H7NO",
 
      "cas": "460-07-1",
 
      "mfcd": null,
 
      "properties": {
 
        "mw": 85.106,
 
        "hac": 6,
 
        "logp": -0.75446114,
 
        "rotb": 0,
 
        "hba": 1,
 
        "hbd": 0,
 
        "ringCount": 1,
 
        "fsp3": 0.75,
 
        "tpsa": 20.08
 
      },
 
      "offerCount": 1,
 
      "offers": [
 
        {
 
          "vendorName": "BOC Sciences",
 
          "vendorCode": "118576",
 
          "shipsWithin": null,
 
          "purity": 95,
 
          "prices": [
 
            {
 
              "pack": 1,
 
              "uom": "g",
 
              "priceUsd": null,
 
              "priceEur": null
 
            }
 
          ]
 
        }
 
      ]
 
    }
 
  ]
 
}
 
 
  
 
=== By Substructure ===
 
=== By Substructure ===

Revision as of 22:46, 12 April 2022

This is a quick guide on how to use Chemspace API to get pricing information. Link to Chem-space's API https://api.chem-space.com/docs/

Email info@chem-space.com to obtain API Key

Get Access Token

Now that you have obtained the access token. You will use the command below to get the API Key (please replace <API Key> with your own API Key)

curl -X GET \
 "https://api.chem-space.com/auth/token" \
 -H  "Accept: application/json" \
 -H  "Authorization: Bearer <API Key>"
* Output will look like this
{"access_token":"<access_token>",
 "expires_in":3600,
 "api_key":"<API Key>" }

Search

Here is a list of catalogs searchable on Chem-Space and their identifiers. You can look up more than one catalogs by specified them under categories argument separated by comma

CSSS (In-stock Screening Compounds)
CSMS (Make-On-Demand Screening Compounds)
CSSB (In-Stock Building Blocks)
CSMB (Make-On-Demand Building Blocks)

By Exact Smiles

Example:

curl -X POST \
 "https://api.chem-space.com/v3/search/exact?count=3&page=1&categories=CSCS,CSMB" \
 -H  "Accept: application/json; version=3.1" \
 -H  "Authorization: Bearer <access_token>" \
 -H  "Content-Type: multipart/form-data" \
 -F  "SMILES=CC(N)=O"

By Substructure

Example:

curl -X POST \
 "https://api.chem-space.com/v3/search/sub?count=3&page=18&categories=CSSB,CSCS" \
 -H  "Accept: application/json; version=3.1" \
 -H  "Authorization: Bearer <access_token>" \
 -H  "Content-Type: multipart/form-data" \
 -F  "SMILES=CC(N)=O"

By Similarity