-
Notifications
You must be signed in to change notification settings - Fork 105
Ketcher format (current version)
even1024 edited this page Feb 16, 2021
·
10 revisions
{
"$schema": "http://json-schema.org/draft-07/schema#",
"title": "ket",
"description": "Ketcher format schema",
"type": "object",
"required": [
"root"
],
"properties": {
"root": {
"type": "object",
"required": [
"nodes"
],
"properties": {
"nodes": {
"type": "array",
"items": {
"anyOf": [
{
"$ref": "#/definitions/simpleObject"
},
{
"type": "object",
"properties": {
"$ref": {
"type": "string",
"anyOf": [
{
"pattern": "^mol\\d+"
},
{
"pattern": "^rg[1-9]\\d*"
}
]
}
}
}
]
}
}
}
}
},
"patternProperties": {
"^rg[1-9]\\d*": {
"$ref": "#/definitions/rgroup"
},
"^mol\\d+": {
"$ref": "#/definitions/molecule"
}
}
"molecule": {
"type": "object",
"required": [
"atoms",
"type"
],
"properties": {
"stereoFlag": {
"type": "string",
"enum": [
"ABS",
"AND",
"OR",
"Mixed"
]
},
"type": {
"const": "molecule"
},
"atoms": {
"type": "array",
"items": {
"anyOf": [
{
"$ref": "#/definitions/atom"
},
{
"$ref": "#/definitions/rsite"
},
{
"$ref": "#/definitions/atomlist"
}
]
}
},
"bonds": {
"type": "array",
"items": {
"$ref": "#/definitions/bond"
}
},
"highlight": {
"type": "array",
"items": {
"type": "object",
"required": [
"entityType",
"items"
],
"properties": {
"entityType": {
"type": "string",
"enum": [
"atoms",
"bonds"
]
},
"items": {
"type": "array",
"items": {
"type": "integer"
}
}
}
}
},
"selection": {
"type": "array",
"items": {
"type": "object",
"required": [
"entityType",
"items"
],
"properties": {
"entityType": {
"type": "string",
"enum": [
"atoms",
"bonds"
]
},
"items": {
"type": "array",
"items": {
"type": "integer"
}
}
}
}
},
"sgroups": {
"$ref": "#/definitions/sgroups"
}
}
}
"atom": {
"type": "object",
"required": [
"label"
],
"properties": {
"label": {
"type": "string"
},
"location": {
"type": "array",
"items": {
"type": "number",
"maxItems": 3
}
},
"charge": {
"type": "integer",
"minimum": -1000,
"maximum": 1000
},
"explicitValence": {
"type": "integer",
"enum": [
-1,
0,
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12
]
},
"isotope": {
"type": "integer",
"minimum": 0
},
"radical": {
"type": "integer",
"enum": [
0,
2,
1,
3
]
},
"attachmentPoints": {
"type": "integer",
"enum": [
0,
1,
2,
3
]
},
"stereoParity": {
"type": "integer",
"enum": [
0,
1,
2,
3
]
},
"ringBondCount": {
"type": "integer",
"enum": [
0,
-2,
-1,
2,
3,
4
]
},
"substitutionCount": {
"type": "integer",
"enum": [
0,
-2,
-1,
1,
2,
3,
4,
5,
6
]
},
"unsaturatedAtom": {
"type": "boolean"
},
"hCount": {
"type": "integer",
"enum": [
-1,
0,
1,
2,
3,
4,
5
]
},
"mapping": {
"type": "integer",
"minimum": 0
},
"invRet": {
"type": "integer",
"enum": [
0,
1,
2
]
},
"exactChangeFlag": {
"type": "boolean"
}
}
}
"atomlist": {
"type": "object",
"required": [
"type",
"location"
],
"properties": {
"type": {
"const": "atom-list"
},
"notList": {
"type": "boolean"
},
"location": {
"type": "array",
"items": {
"type": "number",
"maxItems": 3
}
},
"elements": {
"type": "array",
"minItems": 2,
"items": {
"type": "string"
}
},
"attachmentPoints": {
"type": "integer",
"enum": [
0,
1,
2,
3
]
}
}
"bond": {
"type": "object",
"required": [
"atoms"
],
"properties": {
"type": {
"type": "integer",
"enum": [
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12
]
},
"atoms": {
"type": "array",
"minItems": 2,
"maxItems": 2,
"items": {
"type": "integer"
}
},
"stereo": {
"type": "integer",
"enum": [
0,
1,
2,
3
]
},
"topology": {
"type": "integer",
"enum": [
0,
1,
2
]
},
"center": {
"type": "integer",
"enum": [
0,
-1,
1,
2,
4,
8,
12
]
},
"stereobox": {
"type": "integer",
"enum": [
0,
1
]
}
}
}
"rsite": {
"type": "object",
"required": [
"type",
"location"
],
"properties": {
"type": {
"const": "rg-label"
},
"location": {
"type": "array",
"items": {
"type": "number",
"maxItems": 3
}
},
"$refs": {
"type": "array",
"items": {
"type": "string",
"pattern": "^rg-[1-9]\\d*"
}
},
"attachmentPoints": {
"type": "integer",
"enum": [
0,
1,
2,
3
]
}
}
}
"sgroups": {
"type": "array",
"items": {
"required": [
"atoms",
"type"
],
"properties": {
"atoms": {
"type": "array",
"items": {
"type": "integer"
}
},
"type": {
"type": "string",
"enum": [
"GEN",
"MUL",
"SRU",
"SUP",
"DAT"
]
}
},
"if": {
"properties": {
"type": {
"const": "MUL"
}
}
},
"then": {
"required": [
"mul"
],
"properties": {
"mul": {
"type": "integer",
"minimum": 1,
"maximum": 1000
}
}
},
"if": {
"properties": {
"type": {
"const": "SRU"
}
}
},
"then": {
"required": [
"subscript",
"connectivity"
],
"properties": {
"subscript": {
"type": "string",
"pattern": "^[a-zA-Z]$"
},
"connectivity": {
"type": "string",
"enum": [
"HT",
"HH",
"EU"
]
}
}
},
"if": {
"properties": {
"type": {
"const": "SUP"
}
}
},
"then": {
"required": [
"type"
],
"properties": {
"type": {
"type": "string",
"minLength": 1
}
}
},
"if": {
"properties": {
"type": {
"const": "DAT"
}
}
},
"then": {
"required": [
"context",
"fieldName",
"fieldValue"
],
"properties": {
"context": {
"enum": [
"Fragment",
"Multifragment",
"Bond",
"Atom",
"Group"
]
},
"fieldName": {
"type": "string",
"minLength": 1
},
"fieldValue": {
"type": "string",
"minLength": 1
},
"display": {
"type": "boolean"
},
"placement": {
"type": "boolean"
},
"bonds": {
"type": "array",
"items": {
"type": "integer"
}
}
}
}
}
}
"rgroup": {
"type": "object",
"required": [
"rlogic"
],
"properties": {
"rlogic": {
"type": "object",
"properties": {
"number": {
"type": "integer",
"minimum": 1
}
}
},
"type": {
"const": "rgroup"
},
"atoms": {
"type": "array",
"items": {
"anyOf": [
{
"$ref": "#/definitions/atom"
},
{
"$ref": "#/definitions/rsite"
},
{
"$ref": "#/definitions/atomlist"
}
]
}
},
"bonds": {
"type": "array",
"items": {
"$ref": "#/definitions/bond"
}
},
"highlight": {
"type": "array",
"items": {
"type": "object",
"required": [
"entityType",
"items"
],
"properties": {
"entityType": {
"type": "string",
"enum": [
"atoms",
"bonds"
]
},
"items": {
"type": "array",
"items": {
"type": "integer"
}
}
}
}
},
"selection": {
"type": "array",
"items": {
"type": "object",
"required": [
"entityType",
"items"
],
"properties": {
"entityType": {
"type": "string",
"enum": [
"atoms",
"bonds"
]
},
"items": {
"type": "array",
"items": {
"type": "integer"
}
}
}
}
},
"sgroups": {
"$ref": "#/definitions/sgroups"
}
}
}
"simpleObject": {
"type": "object",
"required": [
"type",
"data"
],
"properties": {
"type": {
"const": "simpleObject"
},
"data": {
"type": "object",
"required": [
"mode",
"pos"
],
"properties": {
"mode": {
"type": "string",
"enum": [
"line",
"rectangle",
"circle"
]
},
"pos": {
"type": "array",
"minItems": 2,
"maxItems": 2,
"items": {
"type": "object",
"properties": {
"x": {
"type": "number"
},
"y": {
"type": "number"
},
"z": {
"type": "number"
}
}
}
}
}
}
}
}