Description HTTP Request Content‑Type Response‑Type
1. Reaction library
1.1. List all the stored reactions GET rest-v0/util/reaction/library application/json
1.1.1 List reactions from the given source GET rest-v0/util/reaction/library/{source} application/json
1.2. Get details of a reaction GET rest-v0/util/reaction/library/{source}/{id} application/json
1.3. Get information about the available reaction types GET rest-v0/util/reaction/library/hierarchy application/json
1.4. Manipulation of the reaction library POST rest-v0/util/reaction/library/operation application/json application/json
2. Reactor
2.1. Run reaction enumeration POST rest-v0/util/reaction/enumerate application/json
2.2. Request reaction enumeration preview POST rest-v0/util/reaction/preview application/json
3. Utilities
3.1. Analyze reaction POST rest-v0/util/calculate/reactionAnalysis application/json

1. Reaction library

We assume the default installation URL is:

If you installed with a different host/port/appname setting, please adjust the URLs in the example.

1.1. List all the stored reactions

[ { "source": "cxn", "id": 158, "name": "1,2,4-Oxadiazole formation", "description": "1,2,4-Oxadiazoles are most commonly synthesized from amidoximes and carboxylic acid derivatives in two steps. O-acylated amidoxime can be isolated or immediately undergoes an intramolecular cyclodehydration reaction to form the heterocyclic ring. The amidoximes can be prepared from the corresponding nitriles by reaction with hydroxylamine in refluxing ethanol.", "tags": [ "carboxylic acids", "condensation", "heterocycles" ], "properties": { }, "categories": [ "carboxylic acids", "condensation", "heterocycles" ], "mechanisms": [ "condensation" ], "functionalGroups": [ "carboxylic acids", "heterocycles" ] }, ... ]

This request provides basic information about the stored reactions.

Search options:

OptionTypeDescription
namestringThe reaction name should fit to this fragment.
tagstringAny mechanism or functional group should fit to this fragment.
If both options are set the result will be the union of the hits.

1.1.1 List reactions from the given source

[ { "source": "cxn", "id": 158, "name": "1,2,4-Oxadiazole formation", "description": "1,2,4-Oxadiazoles are most commonly synthesized from amidoximes and carboxylic acid derivatives in two steps. O-acylated amidoxime can be isolated or immediately undergoes an intramolecular cyclodehydration reaction to form the heterocyclic ring. The amidoximes can be prepared from the corresponding nitriles by reaction with hydroxylamine in refluxing ethanol.", "tags": [ "carboxylic acids", "condensation", "heterocycles" ], "properties": { }, "categories": [ "carboxylic acids", "condensation", "heterocycles" ], "mechanisms": [ "condensation" ], "functionalGroups": [ "carboxylic acids", "heterocycles" ] }, ... ]

This request provides basic information about the stored reactions.

1.2. Get details of a reaction

{ "source": "cxn", "id": 6, "name": "Halogenation of alcohols with hydrogen halides", "description": "Nucleophilic substitution reaction of alcohols with hydrogen halides to generate an alkyl halide and water.", "tags": [ "alcohols", "alkyl halides", "substitution" ], "properties": { }, "reactionSchema": "...", "imageURL": "...", "imageBaseURL": "...", "imageCalcURL": "...", "categories": [ "alcohols", "alkyl halides", "substitution" ], "mechanisms": [ "substitution" ], "functionalGroups": [ "alcohols", "alkyl halides" ] }

This request provides detailed information about the requested reaction.

1.3. Get information about the available reaction types

{ "mechanisms": [ "organic redox reaction", "condensation", "rearrangement reaction", ... ], "functionalGroups": [ "alkanes", "ethers", "amines", ... ] }

This request provides detailed information about the requested reaction.

1.4. Manipulation of the reaction library

1.4.1 Save new reaction schema

This request modifies the content of the underlying database!

{ "operation": "INSERT", "functionalGroups" : [ "oxocompounds", "nitrocompounds" ], "mechanisms": [ "addition" ], "name": "Simple oxo-addition", "reactionSchema": "[NH:1]1[CH:2]=[CH:3][CH:4]=[CH:5]1>>[O:6]=[C:5]1[CH2:4][CH:3]=[CH:2][NH:1]1" }
{ { "id": 24, "source": "reaction_library", "name": "Simple oxo-addition", "categories": [ "addition", "oxocompounds", "nitrocompounds" ], "mechanisms": [ "addition" ], "functionalGroups": [ "oxocompounds", "nitrocompounds" ] }

The response shows the base information of the saved schema.

1.4.2 Edit existing reaction schema

This request modifies the content of the underlying database!

{ "operation": "UPDATE", "id": 22, "functionalGroups" : [ "oxocompounds", "nitrocompounds" ], "mechanisms": [ "addition", "dearomatization" ], "name": "Simple oxo-addition", "reactionSchema": "[NH:1]1[CH:2]=[CH:3][CH:4]=[CH:5]1>>[O:6]=[C:5]1[CH2:4][CH:3]=[CH:2][NH:1]1" }
{ { "id": 22, "source": "reaction_library", "name": "Simple oxo-addition", "categories": [ "addition", "dearomatization", "oxocompounds", "nitrocompounds" ], "mechanisms": [ "addition", "dearomatization" ], "functionalGroups": [ "oxocompounds", "nitrocompounds" ] }

The response shows the base information of the edited schema.

1.4.3 Delete reaction schema

This request modifies the content of the underlying database!

{ "operation": "DELETE", "id": 22 }

2. Reactor

2.1. Run reaction enumeration

This request modifies the content of the underlying database!

{ "reaction": { "structure": "[H:5][CH2:1][C:2]([OH:3])=[O:4]>>[OH:3][C:2](=[O:4])[CH2:1][Br:6]", "format": "smiles" }, "inputConfig": { "structures": ["CC(O)=O", "CCCC(O)=O", "CC(C)CC(O)=O"], "format": "smiles" }, "outputConfig":{ "dbConfigName":"sample", "tableName":"products" } }

The response provides data about the result table.

The enumeration request json can contain the following data:

OptionTypeDescription
reaction
idintegerThe reaction id in the stored library.
sourceStringThe reaction source in the stored library.
OR
structureStringA reaction schema structure in any molecule format.
formatStringThe format of the sent structure.
inputConfig
dbConfigNameStringDatabase name.
tableNameStringTable name.
OR
structuresStringA reaction input list in any molecule format.
formatStringThe format of the sent structure.
outputConfig
dbConfigNameStringDatabase name.
tableNameStringTable name.

2.2. Request reaction enumeration preview

This request modifies the content of the underlying database!

{ "reaction": { "structure": "[H:5][CH2:1][C:2]([OH:3])=[O:4]>>[OH:3][C:2](=[O:4])[CH2:1][Br:6]", "format": "smiles" }, "inputConfig": { "structures": ["CC(O)=O", "CCCC(O)=O", "CC(C)CC(O)=O"], "format": "smiles", "subsetIds":[] }, "outputConfig": { "imageParameters": { "type":"png", "width":500, "height":200 }, "limit":3 }, "timeout":200000 }
[ "http://localhost:8080/webservices/rest-v0/util/display/struc_8d5a0558e56a6156c7bdae5ec85e5dea_500x200.png", "http://localhost:8080/webservices/rest-v0/util/display/struc_7936deca04cb554255fec50591f8341d_500x200.png", "http://localhost:8080/webservices/rest-v0/util/display/struc_2865c56181e6c681c866d7d5c4989d90_500x200.png" ]

The response contains an array of image links about an enumeration sample. The reaction and inputConfig fields can contain the same optional data as the enumeration request.

3. Utilities

3.1. Analyze reaction

{ "structure": "<?xml version=\"1.0\" encoding=\"UTF-8\"?>\r\n<cml xmlns=\"http://www.chemaxon.com\" xmlns:xsi=\"http://www.w3.org/2001/XMLSchema-instance\" xsi:schemaLocation=\"http://www.chemaxon.com/marvin/schema/mrvSchema_14_12_01.xsd\" version=\"ChemAxon file format v14.12.01, generated by v15.4.13.0\"><MDocument><MChemicalStruct><reaction><arrow type=\"DEFAULT\" x1=\"-1.0\" y1=\"0.0\" x2=\"3.2\" y2=\"0.0\" /><reactantList><molecule molID=\"m1\"><atomArray atomID=\"a1\" elementType=\"C\" x2=\"-7.5\" y2=\"0.0\" /><bondArray /></molecule><molecule molID=\"m2\"><atomArray atomID=\"a1\" elementType=\"N\" x2=\"-3.0\" y2=\"0.0\" /><bondArray /></molecule></reactantList><productList><molecule molID=\"m3\"><atomArray atomID=\"a1\" elementType=\"Cl\" x2=\"5.3\" y2=\"0.0\" /><bondArray /></molecule><molecule molID=\"m4\"><atomArray atomID=\"a1\" elementType=\"H\" x2=\"8.6\" y2=\"0.0\" /><bondArray /></molecule></productList></reaction></MChemicalStruct><MTextBox id=\"o2\" toption=\"NOROT\" fontScale=\"10.0\" halign=\"LEFT\" valign=\"TOP\" autoSize=\"false\"><Field name=\"text\"><![CDATA[TextBox content]]></Field><MPoint x=\"-0.7\" y=\"-1.25\" /><MPoint x=\"3.6\" y=\"-1.25\" /><MPoint x=\"3.6\" y=\"-2\" /><MPoint x=\"-0.77\" y=\"-2\" /></MTextBox></MDocument></cml>", "parameters": { "reactants-display": { "include": ["structureData"], "parameters": {"structureData": "smiles"} }, "products-display": { "include": ["structureData"], "parameters": {"structureData": "smiles"} }, "agents-display": { "include": ["structureData"], "parameters": {"structureData": "smiles"} } } }
{ "reactants": [ { "structureData": { "structure": "C", "format": "smiles" } }, { "structureData": { "structure": "N", "format": "smiles" } } ], "products": [ { "structureData": { "structure": "Cl", "format": "smiles" } }, { "structureData": { "structure": "[H]", "format": "smiles" } } ], "textBoxes": ["TextBox content"] }

The response provides details about the reaction's reactants, agents, products.