Pricing

Pricing model

Subscribing to the service is free of charge, the cost depends on the usage (pay-per-use).

Pricing is based on the consumed number of units. Units takes the complexity of the calculation into account. Simple calculations count less units, while calling more complex calculations or if multiple calculation results are returned in a single call is counted on higher unit rate.

If the calculation result is not returned (for example due to erratic structure or calculation failure), the consumed unit is not billed. The API response contains the sum of the units calculated for the call.

curl example

In this example the unit calculation is highlighted. Polar surface area (PSA) and logP are calculated in a batch request, where one out of the three molecules is invalid (smiles 'X').

 curl -X 'POST' \
  'https://api.calculators.cxn.io/rest-v1/calculator/batch/calculate/' \
  -H 'accept: application/json' \
  -H 'Content-Type: application/json' \
  -H 'x-api-key: YOUR_API_KEY' \
  -d '{
  "calculations": {
  "logp": {
      "atomIncrements": false,
      "method": "CHEMAXON"
    },
    "polar-surface-area": {
      "excludePhosphorus": true,
      "excludeSulfur": true,
      "pH": 7.4
    }
  },
  "inputFormat": "smiles",
  "structures": [
    "C",
    "CC",
    "X"
  ]
}'

The response contains the calculated values, the error related to the invalid structure and the report related to the actually consumed units.

{
  "results":[
    {
      "logp":{
        "logP":1.09
      },
      "polar-surface-area":{
        "polarSurfaceArea":0,
        "unit":"Ų"
      }
    },
    {
      "logp":{
        "logP":1.3
      },
      "polar-surface-area":{
        "polarSurfaceArea":0,
        "unit":"Ų"
      }
    },
    {
      "logp":{
        "error":{
          "type":"...",
          "message":"Could not import: 'X'"
        }
      },
      "polar-surface-area":{
        "error":{
          "type":"...",
          "message":"Could not import: 'X'"
        }
      }
    }
  ],
  "report":{
    "units":4,
    "calculators":[
      {
        "name":"logp",
        "count":2
      },
      {
        "name":"polar-surface-area",
        "count":2
      }
    ]
  }
}

The per unit price decreases with the number of units summarized for a year, in 3 tiers.

Tier	USD / unit
1) Up to 100k unit/yr	0.01
2) Between 100k unit/yr and 1M unit/yr	0.005
3) Above 1M unit/yr	0.001

Figure 1. Total price versus the number of consumed units.

{info} Billing is bound to your AWS account through API keys. Each service call that is made with a valid API key, is billed to the AWS account that generated the key. Make sure you are the only one who has access to the API key.

Current consumption status

Check from your browser

Enter your API key on the subscription page.

Check it programatically

Send a POST request to https://marketplace.calculators.cxn.io/check, having apikey as the payload in the body of the request.

curl example

curl -X 'POST' \
  'https://marketplace.calculators.cxn.io/check' \
  -H 'accept: application/json' \
  -H 'Content-Type: application/json' \
  -d '{"apikey": "YOUR_API_KEY"}'

The response contains the status, consumed units calculated from the actual subscription start date.

{"status":"ACTIVE","units":0,"subscriptionDate":1660808327000}

List of calculators and predictors

Endpoint	Name	Unit/structure
/rest-v1/calculator/calculate/charge	Charge calculation	1
/rest-v1/calculator/calculate/cns-mpo	CNS MPO calculation	7
/rest-v1/calculator/calculate/conformer	Conformer calculation	2
/rest-v1/calculator/calculate/elemental-analysis	Elemental analysis calculation	0
/rest-v1/calculator/calculate/hbda	HBDA calculation	1
/rest-v1/calculator/calculate/herg-activity	hERG activity calculation (Beta)	2
/rest-v1/calculator/calculate/herg-class	hERG class calculation (Beta)	2
/rest-v1/calculator/calculate/hlb	HLB number calculation	1
/rest-v1/calculator/calculate/isoelectric-point	Isoelectric point calculation	2
/rest-v1/calculator/calculate/logd	LogD calculation	3
/rest-v1/calculator/calculate/logp	LogP calculation	2
/rest-v1/calculator/calculate/major-microspecies	Major microspecies calculation	2
/rest-v1/calculator/calculate/partial-elemental-analysis	Partial elemental analysis calculation	1
/rest-v1/calculator/calculate/pka	pKa calculation	2
/rest-v1/calculator/calculate/pka-distribution	pKa distribution calculation	2
/rest-v1/calculator/calculate/solubility	Solubility calculation	3
/rest-v1/calculator/calculate/polar-surface-area	Polar surface area (PSA) calculation	0
/rest-v1/calculator/calculate/stereoisomer	Stereoisomer calculation	1
/rest-v1/calculator/calculate/tautomerization-canonical	Canonical-Tautomerization calculation	3
/rest-v1/calculator/calculate/tautomerization-dominant	Dominant-Tautomerization calculation	3
/rest-v1/calculator/calculate/topology-analyser	Topology analyser calculations	2

{primary} For more technical information on how to use the web service, see Developer's guide.

Example cost calculations

1) Small compound collection phys-chem characterization.

200 structures Mass, pKa, logP and logD calculations.
Multiple calculations using batch endpoint (/rest-v1/calculator/batch/calculate):
Units per structure: 0 + 2 + 2 + 3 = 7.
Total price is calculated for 7 unit/structure x 200 structures = 1400 units.
Depending on the number of units used during the year:
Tier 1: 14 USD, or
Tier 2: 7 USD, or
Tier 3: 1.4 USD.

2) Screening library canonical tautomer calculation

100k canonical tautomer calculation (/rest-v1/calculator/calculate/tautomerization-canonical):
100k structures x 3 unit = 300k unit
Depending on the number of units used during the year:
Tier 1: 1000 USD up to 100k units + Tier 2: 1000 USD for 200k units = 2000 USD, or
Tier 2: 1500 USD , or
Tier 3: 300 USD.

3) Large vendor catalog property calculation

10 M structures, CNS-MPO endpoint that also returns Mass, PSA, logP, logD, pKa, hydrogen bond donor count values (/rest-v1/calculator/calculate/cns-mpo).
Total price is calculated for 7 unit/structure x 10 M structures = 70 M units.
Tier 1: 1000 USD for up to 100k units + Tier 2: 5000 USD for units between 100k and 1M units + Tier 3: 69k USD for 69 M units = 74.9k USD, or
Tier 2: : 74k USD , or
Tier 3: 70k USD.