Signals Notebook: Search chemical structures using the API

Through the API you can perform a chemical search using the /entities/search endpoint:

/entities/search?page%5Boffset%5D=0&page%5Blimit%5D=20&source=SN

Set the parameters in the URL "page[offset]" and "page[limit]" to your preferred values.

Source specifies the source of the entities:

For the purpose of chemical searching, SN and CHEMICALS sources are equivalent.

For all other optional parameters please consult the swagger page for this endpoint.

The chemsearch operator used for chemical searches supports several mime types:

Request body for a Signals Notebook search:

/entities/search?page%5Boffset%5D=0&page%5Blimit%5D=20&source=SN

{
	"query": {
		"$and": [
			{
				"$and": [
					{
						"$child": {
							"$chemsearch": {
								"mime": "chemical/x-daylight-smiles",
								"molecule": "CC1C(CCCCCCC)=CC=C1",
								"options": "full=no,similar=no"
							}
						}
					}
				]
			},
			{
				"$and": [
					{
						"$match": {
							"field": "isTemplate",
							"value": false
						}
					},
					{
						"$or": [
							{
								"$match": {
									"field": "isMaterial",
									"value": false
								}
							},
							{
								"$not": [
									{
										"$exists": {
											"field": "isMaterial"
										}
									}
								]
							}
						]
					},
					{
						"$not": [
							{
								"$match": {
									"field": "_parent_type",
									"value": "chemicalCollection"
								}
							},
							{
								"$in": {
									"field": "type",
									"values": [
										"chemicalCollection",
										"order",
										"monomerLibrary",
										"monomer"
									]
								}
							}
						]
					}
				]
			}
		]
	}
}

The above query excludes:

• Materials
• Templates

Request body for a Signals Notebook ELN Archive search:

/entities/search?page%5Boffset%5D=0&page%5Blimit%5D=20&source=CONNECTED

{
	"query": {
		"$child": {
			"$chemsearch": {
				"mime": "chemical/x-daylight-smiles",
				"molecule": "[2H]C1=C([H])C(N=O)=CC=C1",
				"options": "full=no,similar=no"
			}
		}
	}
}

Request body for searching Inventory :

/entities/search?page%5Boffset%5D=0&page%5Blimit%5D=20&source=IVT

{
	"query": {
		"$child": {
			"$chemsearch": {
				"mime": "chemical/x-daylight-smiles",
				"molecule": "[2H]C1=C([H])C(N=O)=CC=C1",
				"options": "full=no,similar=no"
			}
		}
	}
}

Request body to search a particular Materials Library

(replace the assetType eid with your own Materials Library eid):

/entities/search?page%5Boffset%5D=0&page%5Blimit%5D=20&source=SN

{
	"query": {
		"$and": [
			{
				"$match": {
					"field": "assetTypeEid",
					"mode": "keyword",
					"value": "assetType:5edb8269005c8e0006f048a1"
				}
			},
			{
				"$chemsearch": {
					"mime": "chemical/x-daylight-smiles",
					"molecule": "[2H]C1=C([H])C(N=O)=CC=C1",
					"options": "full=yes"
				}
			},
			{
				"$and": [
					{
						"$match": {
							"field": "isMaterial",
							"value": true
						}
					}
				]
			}
		]
	}
}