Current Dev State

static/js/ketcher2/script/ui/structschema.js

@@ -0,0 +1,272 @@
+/****************************************************************************
+ * Copyright 2017 EPAM Systems
+ *
+ * Licensed under the Apache License, Version 2.0 (the "License");
+ * you may not use this file except in compliance with the License.
+ * You may obtain a copy of the License at
+ *
+ *    http://www.apache.org/licenses/LICENSE-2.0
+ *
+ * Unless required by applicable law or agreed to in writing, software
+ * distributed under the License is distributed on an "AS IS" BASIS,
+ * WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
+ * See the License for the specific language governing permissions and
+ * limitations under the License.
+ ***************************************************************************/
+
+export const atom = {
+	title: "Atom",
+	type: "object",
+	required: "label",
+	properties: {
+		label: {
+			title: "Label",
+			type: "string",     // TODO:should really be enum of elements
+			maxLength: 3,
+			invalidMessage: "Wrong label"
+		},
+		alias: {
+			title: "Alias",
+			type: "string",
+			invalidMessage: "Leading and trailing spaces are not allowed"
+		},
+		charge: {
+			title: "Charge",
+			type: "integer",
+			minimum: -1000,
+			maximum: 1000,
+			default: 0
+		},
+		explicitValence: {
+			title: "Valence",
+			enum: [-1, 0, 1, 2, 3, 4, 5, 6, 7, 8],
+			enumNames: [
+				'', "0", "I", "II", "III",
+				"IV", "V", "VI", "VII", "VIII"
+			],
+			default: -1
+		},
+		isotope: {
+			title: "Isotope",
+			type: "integer",
+			minimum: 0,
+			default: 0
+		},
+		radical: {
+			title: "Radical",
+			enum: [0, 2, 1, 3],
+			enumNames: [
+				'',
+				"Monoradical",
+				"Diradical (singlet)",
+				"Diradical (triplet)"
+			],
+			default: 0
+		},
+		ringBondCount: {
+			title: "Ring bond count",
+			enum: [0, -2, -1, 2, 3, 4],
+			enumNames: [
+				'', "As drawn",
+				"0", "2", "3", "4"
+			],
+			default: 0
+		},
+		hCount: {
+			title: "H count",
+			enum: [0, 1, 2, 3, 4, 5],
+			enumNames: [
+				'', "0", "1", "2", "3", "4"
+			],
+			default: 0
+		},
+		substitutionCount: {
+			title: "Substitution count",
+			enum: [0, -2, -1, 1, 2, 3, 4, 5, 6],
+			enumNames: [
+				'', "As drawn",
+				"0", "1", "2", "3", "4", "5", "6"
+			],
+			default: 0
+		},
+		unsaturatedAtom: {
+			title: "Unsaturated",
+			type: "boolean",
+			default: false
+		},
+		invRet: {
+			title: "Inversion",
+			enum: [0, 1, 2],
+			enumNames: [
+				'',
+				"Inverts",
+				"Retains"
+			],
+			default: 0
+		},
+		exactChangeFlag: {
+			title: "Exact change",
+			type: "boolean",
+			default: false
+		}
+	}
+};
+
+export const attachmentPoints = {
+	title: "Attachment Points",
+	type: "object",
+	properties: {
+		primary: {
+			title: "Primary attachment point",
+			type: "boolean"
+		},
+		secondary: {
+			title: "Secondary attachment point",
+			type: "boolean"
+		}
+	}
+};
+
+export const bond = {
+	title: "Bond",
+	type: "object",
+	required: ["type"],
+	properties: {
+		type: {
+			title: "Type",
+			enum: ["single", "up", "down",
+				"updown", "double", "crossed",
+				"triple", "aromatic", "any",
+				"singledouble", "singlearomatic",
+				"doublearomatic"],
+			enumNames: [
+				"Single",
+				"Single Up",
+				"Single Down",
+				"Single Up/Down",
+				"Double",
+				"Double Cis/Trans",
+				"Triple",
+				"Aromatic",
+				"Any",
+				"Single/Double",
+				"Single/Aromatic",
+				"Double/Aromatic"
+			],
+			default: "single"
+		},
+		topology: {
+			title: "Topology",
+			enum: [0, 1, 2],
+			enumNames: ["Either", "Ring", "Chain"],
+			default: 0
+		},
+		center: {
+			title: "Reacting Center",
+			enum: [0, -1, 1, 2, 4, 8, 12], // 5, 9, 13
+			enumNames: [
+				"Unmarked",
+				"Not center",
+				"Center",
+				"No change",
+				"Made/broken",
+				"Order changes",
+				"Made/broken and changes"
+			], // "Order changes" x 3
+			default: 0
+		}
+	}
+};
+
+export const sgroup = {
+	title: "SGroup",
+	type: "object",
+	required: ["type"],
+	oneOf: [
+		{
+			key: 'GEN',
+			title: "Generic",
+			properties: {
+				type: { enum: ['GEN'] }
+			}
+		},
+		{
+			key: 'MUL',
+			title: "Multiple group",
+			type: "object",
+			properties: {
+				type: { enum: ["MUL"] },
+				mul: {
+					title: "Repeat count",
+					type: "integer",
+					default: 1,
+					minimum: 1,
+					maximum: 1000,
+					invalidMessage: 'Value out of range: must be between 1 and 1000'
+				}
+			},
+			required: ["mul"]
+		},
+		{
+			key: 'SRU',
+			title: "SRU polymer",
+			properties: {
+				type: { enum: ["SRU"] },
+				subscript: {
+					title: "Polymer label",
+					type: "string",
+					default: "n",
+					pattern: "^[a-zA-Z]$",
+					invalidMessage: "SRU subscript should consist of a single letter"
+				},
+				connectivity: {
+					title: 'Repeat Pattern',
+					enum: ["ht", "hh", "eu"],
+					enumNames: [
+						'Head-to-tail',
+						'Head-to-head',
+						'Either unknown'
+					],
+					default: "ht"
+				}
+			},
+			required: ["subscript", "connectivity"]
+		},
+		{
+			key: 'SUP',
+			title: 'Superatom',
+			properties: {
+				type: { enum: ["SUP"] },
+				name: {
+					title: "Name",
+					type: "string",
+					default: "",
+					minLength: 1,
+					invalidMessage: "Please, provide a name for the superatom"
+				}
+			},
+			required: ["name"]
+		}
+	]
+};
+
+export const rgroup = {
+	title: "R-Group",
+	type: "object",
+	properties: {
+		range: {
+			title: "Occurrence",
+			type: "string",
+			maxLength: 50
+		},
+		resth: {
+			title: "RestH",
+			type: "boolean"
+		},
+		ifthen: {
+			title: "Condition",
+			type: "integer",
+			minium: 0
+		}
+	}
+};