Create Molecule

POST

https://{tenant_name}.benchling.com/api/v3/molecule

POST

/api/v3/molecule

curl -X POST https://{tenant_name}.benchling.com/api/v3/molecule \
     -H "Authorization: Bearer <token>" \
     -H "Content-Type: application/json" \
     -d '{
  "chemicalStructure": {
    "structureFormat": "smiles",
    "value": "value"
  },
  "name": "name"
}'

{
  "__typename": "__typename",
  "authors": "authors",
  "creator": {
    "__typename": "__typename",
    "id": "id"
  },
  "schemaFields": [
    {
      "__typename": "__typename",
      "id": "id",
      "linkedEntityId": "linkedEntityId"
    }
  ],
  "aliases": [
    "aliases"
  ],
  "archiveReason": "archiveReason",
  "archived": true,
  "canonicalSmiles": "canonicalSmiles",
  "createdAt": "createdAt",
  "customFields": [
    {
      "__typename": "__typename",
      "name": "name",
      "value": "value"
    }
  ],
  "entityRegistryId": "entityRegistryId",
  "folder": {
    "__typename": "__typename",
    "id": "id"
  },
  "id": "id",
  "modifiedAt": "modifiedAt",
  "name": "name",
  "originalSmiles": "originalSmiles",
  "project": {
    "__typename": "__typename",
    "id": "id"
  },
  "registrationOrigin": {
    "__typename": "__typename",
    "originEntry": {
      "__typename": "__typename",
      "id": "id"
    },
    "registeredAt": "registeredAt"
  },
  "registry": {
    "__typename": "__typename",
    "id": "id"
  },
  "schema": {
    "__typename": "__typename",
    "id": "id"
  },
  "smilesWithCounterparts": "smilesWithCounterparts",
  "typedSchema": {
    "__typename": "__typename",
    "id": "id"
  }
}

Create Molecule.

Authentication

AuthorizationBearer

Bearer authentication of the form Bearer <token>, where token is your auth token.

Request

This endpoint expects an object.

chemicalStructureobjectRequired

namestringRequired

Name of the item.

aliaseslist of stringsOptional

authorIdslist of stringsOptional

customFieldsmap from strings to objectsOptional

entityRegistryIdstringOptional

Registry ID to assign to the entity. If one is specified, the labeling_strategy must be unspecified.

folderIdstringOptional

namingStrategyenumOptional

Strategy to use for labeling the item in the registry. If one is specified, the entity_registry_id must be unspecified.

registryIdstring or nullOptional

A not null value means the entity should be registered. If not null, the value must match the registry of the item's schema.

schemaFieldsmap from strings to objectsOptional

schemaIdstringOptional

Response

Created

__typenamestringOptional

authorsstring or nullOptionalformat: "uri"

creatorobject or nullOptional

schemaFieldslist of objects or nullOptional

aliaseslist of strings or nullOptional

archiveReasonstring or nullOptional

archivedbooleanOptional

canonicalSmilesstring or nullOptional

The canonicalized chemical structure in SMILES format. E.g., Nc1nc(=O)n([H:1])cc1C1CC1

createdAtstring or nullOptional

customFieldslist of objects or nullOptional

entityRegistryIdstring or nullOptional

The registry-assigned identifier for this item (e.g. its registry ID shown in the UI), present only once the item has been registered. Null if the item is not registered.

folderobject or nullOptional

idstringOptional

modifiedAtstring or nullOptional

namestring or nullOptional

Name of the item.

originalSmilesstring or nullOptional

The original chemical structure in SMILES format. Null if the user did not originally provide SMILES. E.g., Nc1nc(=O)n([H:1])cc1C1CC1

projectobject or nullOptional

registrationOriginobject or nullOptional

Provenance of this item’s registration — where and when it was registered. Null if unregistered.

registryobject or nullOptional

The Registry this item belongs to, if registered. Null if unregistered.

schemaobject or nullOptional

Use typedSchema instead, which returns the per-type schema.

smilesWithCounterpartsstring or nullOptional

The full chemical structure in SMILES format, including salt and solvent counterparts as dot-disconnected fragments (each repeated according to its ratio). When a compound has no counterparts, this equals canonicalSmiles.

typedSchemaobject or nullOptional

Errors

400

Molecule Create Request Bad Request Error

403

Molecule Create Request Forbidden Error

404

Molecule Create Request Not Found Error

409

Molecule Create Request Conflict Error

429

Molecule Create Request Too Many Requests Error

500

Molecule Create Request Internal Server Error