M1 RetroScore API User Guide
- Getting started
- List searches
- Create search
- Get search metadata
- Get search results
- Check search status
- Delete search
Get search results
Request
http://localhost:2222/api/v2/batch-search-result/{id}
ID of the search.
Query string parameters
Fetch only a subset of fields of the returned search results.
Example values:
- single field:
?only[]=target_smiles - multiple fields:
?only[]=target_smiles&only[]=result
Example
curl http://localhost:2222/api/v2/batch-search-result/{id} \
-H "Authorization: ApiToken-v1 YOUR_API_TOKEN"Fetch only a subset of fields
curl http://localhost:2222/api/v2/batch-search-result/{id}?only[]=target_smiles&only[]=result \
-H "Authorization: ApiToken-v1 YOUR_API_TOKEN"Response
Body application/json
A list of search results conforming to the following schema:
SMILES of the target compound.
Status of a given search. Pending searches are currently not listed in the output.
Estimated synthetic complexity of the target compound is a value between 1 and 10 that describes how hard it is to synthesize a given compound - the higher, the harder the synthesis is. Number of reactions in a pathway is the most important factor.
1-2- The compound is commercially available and is relatively cheap.2-4- There is a short and straightforward synthesis found for this compound.4-6- A relatively long pathway, pathway with some uncertain reactions or with expensive starting materials was found.6-10- A long pathway with a lot of unlikely reactions was found or there is no synthesis found at all.
Number of reactions in the best synthesis pathway.
Default value: null
Estimated price (in USD) of starting materials needed for synthesis of fixed number of moles of the target compound.
Default value: null
Informs whether the search exceeded maximal allowed duration. This should only happen for compounds that are much bigger or much more complex than regular medicinal chemistry targets. Subsequent searches for the same compound may yield different results because of the variability of the search duration. If synthesis was found before exceeding the maximal duration, it will be used to compute the values above.
Search running time in seconds.
URL address to RetroScore UI, where the search result is presented in a human-readable way.
Target name specified by the user as an input in the search request.
Default value: null
If the search was run with the detail_level set to 'best_path' or 'all_paths', additional fields synthesis and decomposition will be returned:
Structure containing the best synthetic pathway found by the system.
Default value: null
ID of the target compound.
A dictionary of reactions, where the key represents the reaction ID and the value is a dictionary that conforms to the following schema:
A dictionary of compounds, where the key represents the compound ID and the value is a dictionary that conforms to the following schema:
ID of the reaction.
SMILES of the compound.
ID of the reaction that the current compound is a substrate of.
Default value: null if compound not a substrate
ID of the reaction that the current compound is a product of.
Default value: null if compound not a product
Structure that describes how the reactions generated by the system can be used to decompose the target compound into the available starting materials.
Mapped SMILES of the reaction.
Mapping numbers of atoms in mapped_smiles.
Contains the mapping numbers of all product atoms which can be sourced from the available starting materials used in a synthetic pathway found during the search. This synthetic pathway may be incomplete, meaning not all starting materials need to be available.
Mapping numbers of atoms that don't fall into atoms_purchased.
List of all bonds where each bond is a 2-element tuple of integers that specify the mapping numbers of the connected atoms within mapped_smiles.
Contains all product bonds that may be broken by any reaction found during the search. This reaction doesn't need to lead to the product - it may lead an intermediate compound that is further used in a synthetic pathway. This reaction doesn't need to belong to any complete synthetic pathway, meaning it doesn't necessarily start at the available starting materials.
Bonds that don't fall into bonds_broken.
Example
[
{
"target_smiles": "O=C(Nc1cc(Nc2nc(-c3cnccc3)ccn2)c(cc1)C)c3ccc(cc3)CN3CCN(CC3)C",
"status": "ok",
"result": 1.1640496253967285,
"reaction_count": 0,
"price": 18.079999923706055,
"timed_out": false,
"started_at": "2023-04-19T10:12:33.909Z",
"finished_at": "2023-04-19T10:14:11.641Z",
"running_time": 97.732,
"url": "http://localhost:2222/dashboard/synthesis-plans/batch/04301d9f-d00f-4bdf-bef1-7760358711f6/result/cb9b2f6b-9dd1-4a3e-b93f-9e2ef6d3bf84",
"target_metadata_name": null
}
]When detail_level set to 'best_path' or 'all_paths'
[
{
"target_smiles": "O=C(Nc1cc(Nc2nc(-c3cnccc3)ccn2)c(cc1)C)c3ccc(cc3)CN3CCN(CC3)C",
"status": "ok",
"result": 7.571075439453125,
"reaction_count": 1,
"price": 59425.68359375,
"timed_out": false,
"started_at": "2023-04-19T15:47:24.027Z",
"finished_at": "2023-04-19T15:47:47.043Z",
"running_time": 23.016,
"url": "http://localhost:2222/dashboard/synthesis-plans/batch/ac9f9f11-51e4-49c2-ab29-f8ab8746a44c/result/4b769980-410b-4203-ba83-2f2982d875ab",
"target_metadata_name": null,
"synthesis": {
"target_id": "0",
"reactions": {
"67": {
"id": "67",
"type": "reaction",
"smiles": "[O:1]=[C:2]([OH:5])[c:25]1[cH:30][cH:29][c:28]([cH:27][cH:26]1)[CH2:31][N:32]1[CH2:33][CH2:34][N:35]([CH2:36][CH2:37]1)[CH3:38].[n:10]1[c:9]([n:20][cH:19][cH:18][c:11]1-[c:12]1[cH:13][n:14][cH:15][cH:16][cH:17]1)[NH:8][c:7]1[c:21]([cH:22][cH:23][c:4]([NH2:3])[cH:6]1)[CH3:24]>>[O:1]=[C:2]([NH:3][c:4]1[cH:6][c:7]([NH:8][c:9]2[n:10][c:11](-[c:12]3[cH:13][n:14][cH:15][cH:16][cH:17]3)[cH:18][cH:19][n:20]2)[c:21]([cH:22][cH:23]1)[CH3:24])[c:25]1[cH:26][cH:27][c:28]([cH:29][cH:30]1)[CH2:31][N:32]1[CH2:33][CH2:34][N:35]([CH2:36][CH2:37]1)[CH3:38]",
"product_id": "0",
"substrates_ids": ["194", "195"]
}
},
"compounds": {
"0": {
"id": "0",
"type": "compound",
"smiles": "O=C(Nc1cc(Nc2nc(-c3cnccc3)ccn2)c(cc1)C)c1ccc(cc1)CN1CCN(CC1)C",
"substrate_of": null,
"product_of": "67",
"data": {}
},
"194": {
"id": "194",
"type": "compound",
"smiles": "O=C(O)c1ccc(cc1)CN1CCN(CC1)C",
"substrate_of": "67",
"product_of": null,
"data": {}
},
"195": {
"id": "195",
"type": "compound",
"smiles": "n1c(nccc1-c1cnccc1)Nc1c(ccc(N)c1)C",
"substrate_of": "67",
"product_of": null,
"data": {}
}
},
"decomposition": {
"mapped_smiles": "[O:1]=[C:2]([NH:3][c:4]1[cH:5][c:6]([NH:7][c:8]2[n:9][c:10](-[c:11]3[cH:12][n:13][cH:14][cH:15][cH:16]3)[cH:17][cH:18][n:19]2)[c:20]([cH:21][cH:22]1)[CH3:23])[c:24]1[cH:25][cH:26][c:27]([cH:28][cH:29]1)[CH2:30][N:31]1[CH2:32][CH2:33][N:34]([CH2:35][CH2:36]1)[CH3:37]",
"atoms": [
1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20,
21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37
],
"atoms_purchased": [
1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20,
21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37
],
"atoms_not_purchased": [],
"bonds": [
[1, 2],
[2, 3],
[2, 24],
[3, 4],
[4, 5],
[4, 22],
[5, 6],
[6, 7],
[6, 20],
[7, 8],
[8, 9],
[8, 19],
[9, 10],
[10, 11],
[10, 17],
[11, 12],
[11, 16],
[12, 13],
[13, 14],
[14, 15],
[15, 16],
[17, 18],
[18, 19],
[20, 21],
[20, 23],
[21, 22],
[24, 25],
[24, 29],
[25, 26],
[26, 27],
[27, 28],
[27, 30],
[28, 29],
[30, 31],
[31, 32],
[31, 36],
[32, 33],
[33, 34],
[34, 35],
[34, 37],
[35, 36]
],
"bonds_broken": [
[1, 2],
[2, 3],
[2, 24],
[3, 4],
[6, 7],
[7, 8],
[8, 9],
[9, 10],
[10, 11],
[17, 18],
[18, 19],
[20, 23],
[27, 30],
[30, 31],
[31, 32],
[31, 36],
[33, 34],
[34, 35],
[34, 37]
],
"bonds_not_broken": [
[4, 5],
[4, 22],
[5, 6],
[6, 20],
[8, 19],
[10, 17],
[11, 12],
[11, 16],
[12, 13],
[13, 14],
[14, 15],
[15, 16],
[20, 21],
[21, 22],
[24, 25],
[24, 29],
[25, 26],
[26, 27],
[27, 28],
[28, 29],
[32, 33],
[35, 36]
]
}
}
]