Chemspace API - Revision history

Khtang at 22:56, 12 April 2022

2022-04-12T22:56:21Z

← Older revision		Revision as of 22:56, 12 April 2022
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	"expires_in":3600,		"expires_in":3600,
	"api_key":"<API Key>" }		"api_key":"<API Key>" }
			<b>API key and access_token are not the same. API Key can only be used to obtain access token. Access token expires in 1 hour.</b>
	== Search ==		== 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		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

Khtang: /* Search */

2022-04-12T22:53:24Z

← Older revision		Revision as of 22:53, 12 April 2022
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	CSSS (In-stock Screening Compounds)		CSSS (In-stock Screening Compounds)
	CSMS (Make-On-Demand Screening Compounds)		CSMS (Make-On-Demand Screening Compounds)
			CSCS (Custom Request)
	CSSB (In-Stock Building Blocks)		CSSB (In-Stock Building Blocks)
	CSMB (Make-On-Demand Building Blocks)		CSMB (Make-On-Demand Building Blocks)
	=== By Exact Smiles ===		=== By Exact Smiles ===
	Example (look up CC(N)=O from ~~SC make~~-on-~~demand and~~ :		Example (look up exact CC(N)=O from Custom Request and Make-On-Demand BB catalogs) :
	curl -X POST \		curl -X POST \
	"https://api.chem-space.com/v3/search/exact?count=3&page=1&categories=CSCS,CSMB" \		"https://api.chem-space.com/v3/search/exact?count=3&page=1&categories=CSCS,CSMB" \

Khtang: /* By Exact Smiles */

2022-04-12T22:52:02Z

By Exact Smiles

← Older revision		Revision as of 22:52, 12 April 2022
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	CSMB (Make-On-Demand Building Blocks)		CSMB (Make-On-Demand Building Blocks)
	=== By Exact Smiles ===		=== By Exact Smiles ===
	Example:		Example (look up CC(N)=O from SC make-on-demand and :
	curl -X POST \		curl -X POST \
	"https://api.chem-space.com/v3/search/exact?count=3&page=1&categories=CSCS,CSMB" \		"https://api.chem-space.com/v3/search/exact?count=3&page=1&categories=CSCS,CSMB" \

Khtang at 22:50, 12 April 2022

2022-04-12T22:50:46Z

← Older revision		Revision as of 22:50, 12 April 2022
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	-H "Content-Type: multipart/form-data" \		-H "Content-Type: multipart/form-data" \
	-F "SMILES=CC(N)=O"		-F "SMILES=CC(N)=O"
			=== By Compound ID ===
			It can look up by
			* CSMB00000000001 - Chemspace ID
			* CSC000000065 - old Chemspace ID
			* 60-35-5 - CAS
			* MFCD06217521 - MFCD
			* CSC1=NN=NN1C - SMILES
			* BBV-32027078 - vendor ID
			Example:
			curl -X POST \
			"https://api.chem-space.com/v3/search/text?count=3&page=2&categories=CSMB" \
			-H "Accept: application/json; version=3.1" \
			-H "Authorization: Bearer <access_token>" \
			-H "Content-Type: multipart/form-data" \
			-F "query=CSMB00000000001, CSC000000065, 60-35-5, MFCD06217521, CSC1=NN=NN1C, BBV-32027078"

Khtang: /* By Similarity */

2022-04-12T22:48:05Z

By Similarity

← Older revision		Revision as of 22:48, 12 April 2022
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	=== By Similarity ===		=== By Similarity ===
			Example:
	curl -X POST \		curl -X POST \
	"https://api.chem-space.com/v3/search/sim?count=2&page=6&categories=CSSS,CSMS" \		"https://api.chem-space.com/v3/search/sim?count=2&page=6&categories=CSSS,CSMS" \

Khtang: /* By Similarity */

2022-04-12T22:47:19Z

By Similarity

← Older revision		Revision as of 22:47, 12 April 2022
Line 37:		Line 37:

	=== By Similarity ===		=== By Similarity ===
			curl -X POST \
			"https://api.chem-space.com/v3/search/sim?count=2&page=6&categories=CSSS,CSMS" \
			-H "Accept: application/json; version=3.1" \
			-H "Authorization: Bearer <access_token>" \
			-H "Content-Type: multipart/form-data" \
			-F "SMILES=CC(N)=O"

Khtang: /* By Exact Smiles */

2022-04-12T22:46:45Z

By Exact Smiles

Show changes

Khtang: 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..."

2022-04-12T22:45:37Z

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..."

New page

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"

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 ===
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 ===