ketcher-standalone 1.3.1 → 1.4.0

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Files changed (8) hide show
  1. package/dist/index.js +77 -19
  2. package/dist/index.js.map +1 -1
  3. package/dist/index.modern.js +74 -18
  4. package/dist/index.modern.js.map +1 -1
  5. package/dist/infrastructure/services/struct/indigoWorker.types.d.ts +22 -18
  6. package/dist/infrastructure/services/struct/standaloneStructService.d.ts +2 -1
  7. package/package.json +25 -39
  8. package/LICENSE +0 -201
package/dist/index.js.map CHANGED
@@ -1 +1 @@
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- {"version":3,"file":"index.js","sources":["../src/infrastructure/services/struct/indigoWorker.types.ts","../src/infrastructure/services/struct/standaloneStructService.ts","../src/infrastructure/services/struct/standaloneStructServiceProvider.ts"],"sourcesContent":["/****************************************************************************\n * Copyright 2021 EPAM Systems\n *\n * Licensed under the Apache License, Version 2.0 (the \"License\");\n * you may not use this file except in compliance with the License.\n * You may obtain a copy of the License at\n *\n * http://www.apache.org/licenses/LICENSE-2.0\n *\n * Unless required by applicable law or agreed to in writing, software\n * distributed under the License is distributed on an \"AS IS\" BASIS,\n * WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.\n * See the License for the specific language governing permissions and\n * limitations under the License.\n ***************************************************************************/\n\nexport enum Command {\n Info = 'info',\n Convert = 'convert',\n Layout = 'layout',\n Clean = 'clean',\n Aromatize = 'aromatize',\n Dearomatize = 'dearomatize',\n CalculateCip = 'calculateCip',\n Automap = 'automap',\n Check = 'check',\n Calculate = 'calculate',\n GenerateImageAsBase64 = 'generateImageAsBase64'\n}\n\nexport enum SupportedFormat {\n Rxn = 'rxnfile',\n Mol = 'molfile',\n Smiles = 'smiles',\n Smarts = 'smarts',\n CML = 'cml',\n InChI = 'inchi',\n InChIAuxInfo = 'inchi-aux',\n Ket = 'ket',\n CDXML = 'cdxml'\n}\n\nexport interface WithStruct {\n struct: string\n}\n\nexport interface WithFormat {\n format: SupportedFormat\n}\n\nexport interface WithSelection {\n selectedAtoms: Array<number>\n}\n\nexport interface CheckCommandData extends CommandData, WithStruct {\n types: Array<string>\n}\n\nexport interface CommandData {\n options: CommandOptions\n}\n\nexport interface ConvertCommandData\n extends CommandData,\n WithStruct,\n WithFormat {}\n\nexport interface GenerateImageCommandData extends CommandData, WithStruct {\n outputFormat: 'png' | 'svg'\n backgroundColor?: string\n}\n\nexport interface LayoutCommandData\n extends CommandData,\n WithStruct,\n WithFormat {}\n\nexport interface CleanCommandData\n extends CommandData,\n WithStruct,\n WithSelection,\n WithFormat {}\n\nexport interface AromatizeCommandData\n extends CommandData,\n WithStruct,\n WithFormat {}\n\nexport interface DearomatizeCommandData\n extends CommandData,\n WithStruct,\n WithFormat {}\n\nexport interface CalculateCipCommandData\n extends CommandData,\n WithStruct,\n WithFormat {}\n\nexport interface CalculateCommandData\n extends CommandData,\n WithStruct,\n WithSelection {\n properties: Array<string>\n}\n\nexport interface AutomapCommandData\n extends CommandData,\n WithStruct,\n WithFormat {\n mode: string\n}\n\nexport interface CommandOptions {\n [key: string]: string | number | boolean | undefined\n}\n\nexport interface OutputMessage<T> {\n hasError?: boolean\n payload?: T\n error?: string\n}\nexport interface InputMessage<T> {\n type: Command\n data: T\n}\n","/****************************************************************************\n * Copyright 2021 EPAM Systems\n *\n * Licensed under the Apache License, Version 2.0 (the \"License\");\n * you may not use this file except in compliance with the License.\n * You may obtain a copy of the License at\n *\n * http://www.apache.org/licenses/LICENSE-2.0\n *\n * Unless required by applicable law or agreed to in writing, software\n * distributed under the License is distributed on an \"AS IS\" BASIS,\n * WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.\n * See the License for the specific language governing permissions and\n * limitations under the License.\n ***************************************************************************/\n\nimport {\n AromatizeCommandData,\n AutomapCommandData,\n CalculateCipCommandData,\n CalculateCommandData,\n CheckCommandData,\n CleanCommandData,\n Command,\n CommandOptions,\n ConvertCommandData,\n DearomatizeCommandData,\n GenerateImageCommandData,\n InputMessage,\n LayoutCommandData,\n OutputMessage,\n SupportedFormat\n} from './indigoWorker.types'\nimport {\n AromatizeData,\n AromatizeResult,\n AutomapData,\n AutomapResult,\n CalculateCipData,\n CalculateCipResult,\n CalculateData,\n CalculateResult,\n CheckData,\n CheckResult,\n ChemicalMimeType,\n CleanData,\n CleanResult,\n ConvertData,\n ConvertResult,\n DearomatizeData,\n DearomatizeResult,\n GenerateImageOptions,\n InfoResult,\n LayoutData,\n LayoutResult,\n RecognizeResult,\n StructService,\n StructServiceOptions\n} from 'ketcher-core'\n\n// @ts-ignore\nimport IndigoWorker from 'web-worker:./indigoWorker'\n\ninterface KeyValuePair {\n [key: string]: number | string | boolean | object\n}\n\nfunction convertMimeTypeToOutputFormat(\n mimeType: ChemicalMimeType\n): SupportedFormat {\n let format: SupportedFormat\n switch (mimeType) {\n case ChemicalMimeType.Mol: {\n format = SupportedFormat.Mol\n break\n }\n case ChemicalMimeType.Rxn: {\n format = SupportedFormat.Rxn\n break\n }\n case ChemicalMimeType.DaylightSmiles:\n case ChemicalMimeType.ExtendedSmiles: {\n format = SupportedFormat.Smiles\n break\n }\n case ChemicalMimeType.DaylightSmarts: {\n format = SupportedFormat.Smarts\n break\n }\n case ChemicalMimeType.InChI: {\n format = SupportedFormat.InChI\n break\n }\n case ChemicalMimeType.InChIAuxInfo: {\n format = SupportedFormat.InChIAuxInfo\n break\n }\n case ChemicalMimeType.CML: {\n format = SupportedFormat.CML\n break\n }\n case ChemicalMimeType.KET: {\n format = SupportedFormat.Ket\n break\n }\n case ChemicalMimeType.CDXML: {\n format = SupportedFormat.CDXML\n break\n }\n default: {\n throw new Error('Unsupported chemical mime type')\n }\n }\n\n return format\n}\n\nfunction mapCalculatedPropertyName(property: string) {\n let mappedProperty: string | undefined\n switch (property) {\n case 'gross-formula': {\n mappedProperty = 'gross'\n break\n }\n default:\n mappedProperty = property\n break\n }\n\n return mappedProperty\n}\n\nfunction mapWarningGroup(property: string) {\n let mappedProperty: string | undefined\n switch (property) {\n case 'OVERLAP_BOND': {\n mappedProperty = 'overlapping_bonds'\n break\n }\n default:\n mappedProperty = property.toLowerCase()\n break\n }\n\n return mappedProperty\n}\n\nclass IndigoService implements StructService {\n private readonly defaultOptions: StructServiceOptions\n\n constructor(defaultOptions: StructServiceOptions) {\n this.defaultOptions = defaultOptions\n }\n\n info(): Promise<InfoResult> {\n return new Promise((resolve, reject) => {\n const worker: Worker = new IndigoWorker()\n\n worker.onmessage = (e: MessageEvent<OutputMessage<string>>) => {\n worker.terminate()\n const msg: OutputMessage<string> = e.data\n if (!msg.hasError) {\n const result: InfoResult = {\n indigoVersion: msg.payload!,\n imagoVersions: [],\n isAvailable: true\n }\n resolve(result)\n } else {\n reject(msg.error)\n }\n }\n\n worker.postMessage({ type: Command.Info })\n })\n }\n\n convert(\n data: ConvertData,\n options?: StructServiceOptions\n ): Promise<ConvertResult> {\n const { output_format, struct } = data\n const format = convertMimeTypeToOutputFormat(output_format)\n\n return new Promise((resolve, reject) => {\n const worker: Worker = new IndigoWorker()\n\n worker.onmessage = (e: MessageEvent<OutputMessage<string>>) => {\n worker.terminate()\n const msg: OutputMessage<string> = e.data\n if (!msg.hasError) {\n const result: ConvertResult = {\n struct: msg.payload!,\n format: output_format\n }\n resolve(result)\n } else {\n reject(msg.error)\n }\n }\n\n const commandOptions: CommandOptions = {\n ...this.defaultOptions,\n ...options\n }\n\n const commandData: ConvertCommandData = {\n struct,\n format,\n options: commandOptions\n }\n\n const inputMessage: InputMessage<ConvertCommandData> = {\n type: Command.Convert,\n data: commandData\n }\n\n worker.postMessage(inputMessage)\n })\n }\n\n layout(\n data: LayoutData,\n options?: StructServiceOptions\n ): Promise<LayoutResult> {\n const { struct, output_format } = data\n const format = convertMimeTypeToOutputFormat(output_format)\n\n return new Promise((resolve, reject) => {\n const worker: Worker = new IndigoWorker()\n\n worker.onmessage = (e: MessageEvent<OutputMessage<string>>) => {\n worker.terminate()\n const msg: OutputMessage<string> = e.data\n if (!msg.hasError) {\n const result: LayoutResult = {\n struct: msg.payload!,\n format: ChemicalMimeType.Mol\n }\n resolve(result)\n } else {\n reject(msg.error)\n }\n }\n\n const commandOptions: CommandOptions = {\n ...this.defaultOptions,\n ...options\n }\n\n const commandData: LayoutCommandData = {\n struct,\n format,\n options: commandOptions\n }\n\n const inputMessage: InputMessage<LayoutCommandData> = {\n type: Command.Layout,\n data: commandData\n }\n\n worker.postMessage(inputMessage)\n })\n }\n\n clean(data: CleanData, options?: StructServiceOptions): Promise<CleanResult> {\n const { struct, selected, output_format } = data\n const format = convertMimeTypeToOutputFormat(output_format)\n\n return new Promise((resolve, reject) => {\n const worker: Worker = new IndigoWorker()\n\n worker.onmessage = (e: MessageEvent<OutputMessage<string>>) => {\n worker.terminate()\n const msg: OutputMessage<string> = e.data\n if (!msg.hasError) {\n const result: CleanResult = {\n struct: msg.payload!,\n format: ChemicalMimeType.Mol\n }\n resolve(result)\n } else {\n reject(msg.error)\n }\n }\n\n const commandOptions: CommandOptions = {\n ...this.defaultOptions,\n ...options\n }\n\n const commandData: CleanCommandData = {\n struct,\n format,\n options: commandOptions,\n selectedAtoms: selected || []\n }\n\n const inputMessage: InputMessage<CleanCommandData> = {\n type: Command.Clean,\n data: commandData\n }\n\n worker.postMessage(inputMessage)\n })\n }\n\n aromatize(\n data: AromatizeData,\n options?: StructServiceOptions\n ): Promise<AromatizeResult> {\n const { struct, output_format } = data\n const format = convertMimeTypeToOutputFormat(output_format)\n\n return new Promise((resolve, reject) => {\n const worker: Worker = new IndigoWorker()\n\n worker.onmessage = (e: MessageEvent<OutputMessage<string>>) => {\n worker.terminate()\n const msg: OutputMessage<string> = e.data\n if (!msg.hasError) {\n const result: AromatizeResult = {\n struct: msg.payload!,\n format: ChemicalMimeType.Mol\n }\n resolve(result)\n } else {\n reject(msg.error)\n }\n }\n\n const commandOptions: CommandOptions = {\n ...this.defaultOptions,\n ...options\n }\n\n const commandData: AromatizeCommandData = {\n struct,\n format,\n options: commandOptions\n }\n\n const inputMessage: InputMessage<AromatizeCommandData> = {\n type: Command.Aromatize,\n data: commandData\n }\n\n worker.postMessage(inputMessage)\n })\n }\n\n dearomatize(\n data: DearomatizeData,\n options?: StructServiceOptions\n ): Promise<DearomatizeResult> {\n const { struct, output_format } = data\n const format = convertMimeTypeToOutputFormat(output_format)\n\n return new Promise((resolve, reject) => {\n const worker: Worker = new IndigoWorker()\n\n worker.onmessage = (e: MessageEvent<OutputMessage<string>>) => {\n worker.terminate()\n const msg: OutputMessage<string> = e.data\n if (!msg.hasError) {\n const result: AromatizeResult = {\n struct: msg.payload!,\n format: ChemicalMimeType.Mol\n }\n resolve(result)\n } else {\n reject(msg.error)\n }\n }\n\n const commandOptions: CommandOptions = {\n ...this.defaultOptions,\n ...options\n }\n\n const commandData: DearomatizeCommandData = {\n struct,\n format,\n options: commandOptions\n }\n\n const inputMessage: InputMessage<DearomatizeCommandData> = {\n type: Command.Dearomatize,\n data: commandData\n }\n\n worker.postMessage(inputMessage)\n })\n }\n\n calculateCip(\n data: CalculateCipData,\n options?: StructServiceOptions\n ): Promise<CalculateCipResult> {\n const { struct, output_format } = data\n const format = convertMimeTypeToOutputFormat(output_format)\n\n return new Promise((resolve, reject) => {\n const worker: Worker = new IndigoWorker()\n\n worker.onmessage = (e: MessageEvent<OutputMessage<string>>) => {\n worker.terminate()\n const msg: OutputMessage<string> = e.data\n if (!msg.hasError) {\n const result: CalculateCipResult = {\n struct: msg.payload!,\n format: ChemicalMimeType.Mol\n }\n resolve(result)\n } else {\n reject(msg.error)\n }\n }\n\n const commandOptions: CommandOptions = {\n ...this.defaultOptions,\n ...options\n }\n\n const commandData: CalculateCipCommandData = {\n struct,\n format,\n options: commandOptions\n }\n\n const inputMessage: InputMessage<CalculateCipCommandData> = {\n type: Command.CalculateCip,\n data: commandData\n }\n\n worker.postMessage(inputMessage)\n })\n }\n\n automap(\n data: AutomapData,\n options?: StructServiceOptions\n ): Promise<AutomapResult> {\n const { mode, struct, output_format } = data\n const format = convertMimeTypeToOutputFormat(output_format)\n\n return new Promise((resolve, reject) => {\n const worker: Worker = new IndigoWorker()\n\n worker.onmessage = (e: MessageEvent<OutputMessage<string>>) => {\n worker.terminate()\n const msg: OutputMessage<string> = e.data\n if (!msg.hasError) {\n const result: AutomapResult = {\n struct: msg.payload!,\n format: ChemicalMimeType.Mol\n }\n resolve(result)\n } else {\n reject(msg.error)\n }\n }\n\n const commandOptions: CommandOptions = {\n ...this.defaultOptions,\n ...options\n }\n\n const commandData: AutomapCommandData = {\n struct,\n format,\n mode,\n options: commandOptions\n }\n\n const inputMessage: InputMessage<CalculateCipCommandData> = {\n type: Command.Automap,\n data: commandData\n }\n\n worker.postMessage(inputMessage)\n })\n }\n\n check(data: CheckData, options?: StructServiceOptions): Promise<CheckResult> {\n const { types, struct } = data\n\n return new Promise((resolve, reject) => {\n const worker: Worker = new IndigoWorker()\n\n worker.onmessage = (e: MessageEvent<OutputMessage<string>>) => {\n worker.terminate()\n const msg: OutputMessage<string> = e.data\n if (!msg.hasError) {\n const warnings = JSON.parse(msg.payload!) as KeyValuePair\n\n const result: CheckResult = Object.entries(warnings).reduce(\n (acc, curr) => {\n const [key, value] = curr\n const mappedPropertyName = mapWarningGroup(key)\n acc[mappedPropertyName] = value\n\n return acc\n },\n {}\n )\n resolve(result)\n } else {\n reject(msg.error)\n }\n }\n\n const commandOptions: CommandOptions = {\n ...this.defaultOptions,\n ...options\n }\n\n const commandData: CheckCommandData = {\n struct,\n types,\n options: commandOptions\n }\n\n const inputMessage: InputMessage<CheckCommandData> = {\n type: Command.Check,\n data: commandData\n }\n\n worker.postMessage(inputMessage)\n })\n }\n\n calculate(\n data: CalculateData,\n options?: StructServiceOptions\n ): Promise<CalculateResult> {\n const { properties, struct, selected } = data\n return new Promise((resolve, reject) => {\n const worker: Worker = new IndigoWorker()\n\n worker.onmessage = (e: MessageEvent<OutputMessage<string>>) => {\n worker.terminate()\n const msg: OutputMessage<string> = e.data\n if (!msg.hasError) {\n const calculatedProperties = JSON.parse(msg.payload!) as KeyValuePair\n const result: CalculateResult = Object.entries(\n calculatedProperties\n ).reduce((acc, curr) => {\n const [key, value] = curr\n const mappedPropertyName = mapCalculatedPropertyName(key)\n if (properties.includes(mappedPropertyName)) {\n acc[mappedPropertyName] = value\n }\n\n return acc\n }, {})\n resolve(result)\n } else {\n reject(msg.error)\n }\n }\n\n const commandOptions: CommandOptions = {\n ...this.defaultOptions,\n ...options\n }\n\n const commandData: CalculateCommandData = {\n struct,\n properties,\n options: commandOptions,\n selectedAtoms: selected || []\n }\n\n const inputMessage: InputMessage<CalculateCommandData> = {\n type: Command.Calculate,\n data: commandData\n }\n\n worker.postMessage(inputMessage)\n })\n }\n\n // @ts-ignore\n recognize(blob: Blob, version: string): Promise<RecognizeResult> {\n return Promise.reject('Not supported in standalone mode')\n }\n\n generateImageAsBase64(\n data: string,\n options: GenerateImageOptions = { outputFormat: 'png', backgroundColor: '' }\n ): Promise<string> {\n const { outputFormat, backgroundColor, ...restOptions } = options\n return new Promise((resolve, reject) => {\n const worker: Worker = new IndigoWorker()\n\n worker.onmessage = (e: MessageEvent<OutputMessage<string>>) => {\n worker.terminate()\n const msg: OutputMessage<string> = e.data\n if (!msg.hasError) {\n resolve(msg.payload!)\n } else {\n reject(msg.error)\n }\n }\n\n const commandOptions: CommandOptions = {\n ...this.defaultOptions,\n ...restOptions\n }\n\n const commandData: GenerateImageCommandData = {\n struct: data,\n outputFormat: outputFormat || 'png',\n backgroundColor: backgroundColor,\n options: commandOptions\n }\n\n const inputMessage: InputMessage<GenerateImageCommandData> = {\n type: Command.GenerateImageAsBase64,\n data: commandData\n }\n\n worker.postMessage(inputMessage)\n })\n }\n}\n\nexport default IndigoService\n","/****************************************************************************\n * Copyright 2021 EPAM Systems\n *\n * Licensed under the Apache License, Version 2.0 (the \"License\");\n * you may not use this file except in compliance with the License.\n * You may obtain a copy of the License at\n *\n * http://www.apache.org/licenses/LICENSE-2.0\n *\n * Unless required by applicable law or agreed to in writing, software\n * distributed under the License is distributed on an \"AS IS\" BASIS,\n * WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.\n * See the License for the specific language governing permissions and\n * limitations under the License.\n ***************************************************************************/\n\nimport {\n ServiceMode,\n StructService,\n StructServiceOptions,\n StructServiceProvider\n} from 'ketcher-core'\n\nimport StandaloneStructService from './standaloneStructService'\n\nclass StandaloneStructServiceProvider implements StructServiceProvider {\n mode: ServiceMode = 'standalone'\n\n createStructService(options: StructServiceOptions): StructService {\n return new StandaloneStructService(options)\n }\n}\nexport default 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+ {"version":3,"file":"index.js","sources":["../src/infrastructure/services/struct/indigoWorker.types.ts","../src/infrastructure/services/struct/standaloneStructService.ts","../src/infrastructure/services/struct/standaloneStructServiceProvider.ts"],"sourcesContent":["/****************************************************************************\n * Copyright 2021 EPAM Systems\n *\n * Licensed under the Apache License, Version 2.0 (the \"License\");\n * you may not use this file except in compliance with the License.\n * You may obtain a copy of the License at\n *\n * http://www.apache.org/licenses/LICENSE-2.0\n *\n * Unless required by applicable law or agreed to in writing, software\n * distributed under the License is distributed on an \"AS IS\" BASIS,\n * WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.\n * See the License for the specific language governing permissions and\n * limitations under the License.\n ***************************************************************************/\n\nexport const enum Command {\n Info,\n Convert,\n Layout,\n Clean,\n Aromatize,\n Dearomatize,\n CalculateCip,\n Automap,\n Check,\n Calculate,\n GenerateImageAsBase64,\n GenerateInchIKey\n}\n\nexport enum SupportedFormat {\n Rxn = 'rxnfile',\n Mol = 'molfile',\n Smiles = 'smiles',\n Smarts = 'smarts',\n CML = 'cml',\n InChI = 'inchi',\n InChIAuxInfo = 'inchi-aux',\n Ket = 'ket',\n CDXML = 'cdxml'\n}\n\nexport interface WithStruct {\n struct: string\n}\n\nexport interface WithFormat {\n format: SupportedFormat\n}\n\nexport interface WithSelection {\n selectedAtoms: Array<number>\n}\n\nexport interface CommandOptions {\n [key: string]: string | number | boolean | undefined\n}\n\nexport interface CommandData {\n options?: CommandOptions\n}\n\nexport interface CheckCommandData extends CommandData, WithStruct {\n types: Array<string>\n}\n\nexport interface ConvertCommandData\n extends CommandData,\n WithStruct,\n WithFormat {}\n\nexport interface GenerateInchIKeyCommandData extends CommandData, WithStruct {}\n\nexport interface GenerateImageCommandData extends CommandData, WithStruct {\n outputFormat: 'png' | 'svg'\n backgroundColor?: string\n}\n\nexport interface LayoutCommandData\n extends CommandData,\n WithStruct,\n WithFormat {}\n\nexport interface CleanCommandData\n extends CommandData,\n WithStruct,\n WithSelection,\n WithFormat {}\n\nexport interface AromatizeCommandData\n extends CommandData,\n WithStruct,\n WithFormat {}\n\nexport interface DearomatizeCommandData\n extends CommandData,\n WithStruct,\n WithFormat {}\n\nexport interface CalculateCipCommandData\n extends CommandData,\n WithStruct,\n WithFormat {}\n\nexport type CalculateProps =\n | 'molecular-weight'\n | 'most-abundant-mass'\n | 'monoisotopic-mass'\n | 'gross'\n | 'gross-formula'\n | 'mass-composition'\n\nexport interface CalculateCommandData\n extends CommandData,\n WithStruct,\n WithSelection {\n properties: Array<string>\n}\n\nexport interface AutomapCommandData\n extends CommandData,\n WithStruct,\n WithFormat {\n mode: string\n}\n\nexport interface OutputMessage<T> {\n hasError?: boolean\n payload?: T\n error?: string\n}\nexport interface InputMessage<T> {\n type: Command\n data: T\n}\n","/****************************************************************************\n * Copyright 2021 EPAM Systems\n *\n * Licensed under the Apache License, Version 2.0 (the \"License\");\n * you may not use this file except in compliance with the License.\n * You may obtain a copy of the License at\n *\n * http://www.apache.org/licenses/LICENSE-2.0\n *\n * Unless required by applicable law or agreed to in writing, software\n * distributed under the License is distributed on an \"AS IS\" BASIS,\n * WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.\n * See the License for the specific language governing permissions and\n * limitations under the License.\n ***************************************************************************/\n\nimport {\n AromatizeCommandData,\n AutomapCommandData,\n CalculateCipCommandData,\n CalculateCommandData,\n CalculateProps,\n CheckCommandData,\n CleanCommandData,\n Command,\n CommandOptions,\n ConvertCommandData,\n DearomatizeCommandData,\n GenerateImageCommandData,\n GenerateInchIKeyCommandData,\n InputMessage,\n LayoutCommandData,\n OutputMessage,\n SupportedFormat\n} from './indigoWorker.types'\nimport {\n AromatizeData,\n AromatizeResult,\n AutomapData,\n AutomapResult,\n CalculateCipData,\n CalculateCipResult,\n CalculateData,\n CalculateResult,\n CheckData,\n CheckResult,\n ChemicalMimeType,\n CleanData,\n CleanResult,\n ConvertData,\n ConvertResult,\n DearomatizeData,\n DearomatizeResult,\n GenerateImageOptions,\n InfoResult,\n LayoutData,\n LayoutResult,\n RecognizeResult,\n StructService,\n StructServiceOptions\n} from 'ketcher-core'\n\n// eslint-disable-next-line @typescript-eslint/ban-ts-comment\n// @ts-ignore\nimport IndigoWorker from 'web-worker:./indigoWorker'\n\ninterface KeyValuePair {\n [key: string]: number | string | boolean | object\n}\n\nfunction convertMimeTypeToOutputFormat(\n mimeType: ChemicalMimeType\n): SupportedFormat {\n let format: SupportedFormat\n switch (mimeType) {\n case ChemicalMimeType.Mol: {\n format = SupportedFormat.Mol\n break\n }\n case ChemicalMimeType.Rxn: {\n format = SupportedFormat.Rxn\n break\n }\n case ChemicalMimeType.DaylightSmiles:\n case ChemicalMimeType.ExtendedSmiles: {\n format = SupportedFormat.Smiles\n break\n }\n case ChemicalMimeType.DaylightSmarts: {\n format = SupportedFormat.Smarts\n break\n }\n case ChemicalMimeType.InChI: {\n format = SupportedFormat.InChI\n break\n }\n case ChemicalMimeType.InChIAuxInfo: {\n format = SupportedFormat.InChIAuxInfo\n break\n }\n case ChemicalMimeType.CML: {\n format = SupportedFormat.CML\n break\n }\n case ChemicalMimeType.KET: {\n format = SupportedFormat.Ket\n break\n }\n case ChemicalMimeType.CDXML: {\n format = SupportedFormat.CDXML\n break\n }\n default: {\n throw new Error('Unsupported chemical mime type')\n }\n }\n\n return format\n}\n\nfunction mapCalculatedPropertyName(property: CalculateProps) {\n let mappedProperty: CalculateProps | undefined\n switch (property) {\n case 'gross-formula': {\n mappedProperty = 'gross'\n break\n }\n default:\n mappedProperty = property\n break\n }\n\n return mappedProperty\n}\n\nfunction mapWarningGroup(property: string) {\n let mappedProperty: string | undefined\n switch (property) {\n case 'OVERLAP_BOND': {\n mappedProperty = 'overlapping_bonds'\n break\n }\n default:\n mappedProperty = property.toLowerCase()\n break\n }\n\n return mappedProperty\n}\n\nclass IndigoService implements StructService {\n private readonly defaultOptions: StructServiceOptions\n\n constructor(defaultOptions: StructServiceOptions) {\n this.defaultOptions = defaultOptions\n }\n\n async generateInchIKey(struct: string): Promise<string> {\n return new Promise((resolve, reject) => {\n const worker: Worker = new IndigoWorker()\n\n worker.onmessage = (e: MessageEvent<OutputMessage<string>>) => {\n worker.terminate()\n const msg: OutputMessage<string> = e.data\n if (!msg.hasError) {\n resolve(msg.payload || '')\n } else {\n reject(msg.error)\n }\n }\n\n const inputMessage: InputMessage<GenerateInchIKeyCommandData> = {\n type: Command.GenerateInchIKey,\n data: { struct }\n }\n\n worker.postMessage(inputMessage)\n })\n }\n\n info(): Promise<InfoResult> {\n return new Promise((resolve, reject) => {\n const worker: Worker = new IndigoWorker()\n\n worker.onmessage = (e: MessageEvent<OutputMessage<string>>) => {\n worker.terminate()\n const msg: OutputMessage<string> = e.data\n if (!msg.hasError) {\n const result: InfoResult = {\n // eslint-disable-next-line @typescript-eslint/no-non-null-assertion\n indigoVersion: msg.payload!,\n imagoVersions: [],\n isAvailable: true\n }\n resolve(result)\n } else {\n reject(msg.error)\n }\n }\n\n worker.postMessage({ type: Command.Info })\n })\n }\n\n convert(\n data: ConvertData,\n options?: StructServiceOptions\n ): Promise<ConvertResult> {\n const { output_format, struct } = data\n const format = convertMimeTypeToOutputFormat(output_format)\n\n return new Promise((resolve, reject) => {\n const worker: Worker = new IndigoWorker()\n\n worker.onmessage = (e: MessageEvent<OutputMessage<string>>) => {\n worker.terminate()\n const msg: OutputMessage<string> = e.data\n if (!msg.hasError) {\n const result: ConvertResult = {\n struct: msg.payload!,\n format: output_format\n }\n resolve(result)\n } else {\n reject(msg.error)\n }\n }\n\n const commandOptions: CommandOptions = {\n ...this.defaultOptions,\n ...options\n }\n\n const commandData: ConvertCommandData = {\n struct,\n format,\n options: commandOptions\n }\n\n const inputMessage: InputMessage<ConvertCommandData> = {\n type: Command.Convert,\n data: commandData\n }\n\n worker.postMessage(inputMessage)\n })\n }\n\n layout(\n data: LayoutData,\n options?: StructServiceOptions\n ): Promise<LayoutResult> {\n const { struct, output_format } = data\n const format = convertMimeTypeToOutputFormat(output_format)\n\n return new Promise((resolve, reject) => {\n const worker: Worker = new IndigoWorker()\n\n worker.onmessage = (e: MessageEvent<OutputMessage<string>>) => {\n worker.terminate()\n const msg: OutputMessage<string> = e.data\n if (!msg.hasError) {\n const result: LayoutResult = {\n struct: msg.payload!,\n format: ChemicalMimeType.Mol\n }\n resolve(result)\n } else {\n reject(msg.error)\n }\n }\n\n const commandOptions: CommandOptions = {\n ...this.defaultOptions,\n ...options\n }\n\n const commandData: LayoutCommandData = {\n struct,\n format,\n options: commandOptions\n }\n\n const inputMessage: InputMessage<LayoutCommandData> = {\n type: Command.Layout,\n data: commandData\n }\n\n worker.postMessage(inputMessage)\n })\n }\n\n clean(data: CleanData, options?: StructServiceOptions): Promise<CleanResult> {\n const { struct, selected, output_format } = data\n const format = convertMimeTypeToOutputFormat(output_format)\n\n return new Promise((resolve, reject) => {\n const worker: Worker = new IndigoWorker()\n\n worker.onmessage = (e: MessageEvent<OutputMessage<string>>) => {\n worker.terminate()\n const msg: OutputMessage<string> = e.data\n if (!msg.hasError) {\n const result: CleanResult = {\n struct: msg.payload!,\n format: ChemicalMimeType.Mol\n }\n resolve(result)\n } else {\n reject(msg.error)\n }\n }\n\n const commandOptions: CommandOptions = {\n ...this.defaultOptions,\n ...options\n }\n\n const commandData: CleanCommandData = {\n struct,\n format,\n options: commandOptions,\n selectedAtoms: selected || []\n }\n\n const inputMessage: InputMessage<CleanCommandData> = {\n type: Command.Clean,\n data: commandData\n }\n\n worker.postMessage(inputMessage)\n })\n }\n\n aromatize(\n data: AromatizeData,\n options?: StructServiceOptions\n ): Promise<AromatizeResult> {\n const { struct, output_format } = data\n const format = convertMimeTypeToOutputFormat(output_format)\n\n return new Promise((resolve, reject) => {\n const worker: Worker = new IndigoWorker()\n\n worker.onmessage = (e: MessageEvent<OutputMessage<string>>) => {\n worker.terminate()\n const msg: OutputMessage<string> = e.data\n if (!msg.hasError) {\n const result: AromatizeResult = {\n struct: msg.payload!,\n format: ChemicalMimeType.Mol\n }\n resolve(result)\n } else {\n reject(msg.error)\n }\n }\n\n const commandOptions: CommandOptions = {\n ...this.defaultOptions,\n ...options\n }\n\n const commandData: AromatizeCommandData = {\n struct,\n format,\n options: commandOptions\n }\n\n const inputMessage: InputMessage<AromatizeCommandData> = {\n type: Command.Aromatize,\n data: commandData\n }\n\n worker.postMessage(inputMessage)\n })\n }\n\n dearomatize(\n data: DearomatizeData,\n options?: StructServiceOptions\n ): Promise<DearomatizeResult> {\n const { struct, output_format } = data\n const format = convertMimeTypeToOutputFormat(output_format)\n\n return new Promise((resolve, reject) => {\n const worker: Worker = new IndigoWorker()\n\n worker.onmessage = (e: MessageEvent<OutputMessage<string>>) => {\n worker.terminate()\n const msg: OutputMessage<string> = e.data\n if (!msg.hasError) {\n const result: AromatizeResult = {\n struct: msg.payload!,\n format: ChemicalMimeType.Mol\n }\n resolve(result)\n } else {\n reject(msg.error)\n }\n }\n\n const commandOptions: CommandOptions = {\n ...this.defaultOptions,\n ...options\n }\n\n const commandData: DearomatizeCommandData = {\n struct,\n format,\n options: commandOptions\n }\n\n const inputMessage: InputMessage<DearomatizeCommandData> = {\n type: Command.Dearomatize,\n data: commandData\n }\n\n worker.postMessage(inputMessage)\n })\n }\n\n calculateCip(\n data: CalculateCipData,\n options?: StructServiceOptions\n ): Promise<CalculateCipResult> {\n const { struct, output_format } = data\n const format = convertMimeTypeToOutputFormat(output_format)\n\n return new Promise((resolve, reject) => {\n const worker: Worker = new IndigoWorker()\n\n worker.onmessage = (e: MessageEvent<OutputMessage<string>>) => {\n worker.terminate()\n const msg: OutputMessage<string> = e.data\n if (!msg.hasError) {\n const result: CalculateCipResult = {\n struct: msg.payload!,\n format: ChemicalMimeType.Mol\n }\n resolve(result)\n } else {\n reject(msg.error)\n }\n }\n\n const commandOptions: CommandOptions = {\n ...this.defaultOptions,\n ...options\n }\n\n const commandData: CalculateCipCommandData = {\n struct,\n format,\n options: commandOptions\n }\n\n const inputMessage: InputMessage<CalculateCipCommandData> = {\n type: Command.CalculateCip,\n data: commandData\n }\n\n worker.postMessage(inputMessage)\n })\n }\n\n automap(\n data: AutomapData,\n options?: StructServiceOptions\n ): Promise<AutomapResult> {\n const { mode, struct, output_format } = data\n const format = convertMimeTypeToOutputFormat(output_format)\n\n return new Promise((resolve, reject) => {\n const worker: Worker = new IndigoWorker()\n\n worker.onmessage = (e: MessageEvent<OutputMessage<string>>) => {\n worker.terminate()\n const msg: OutputMessage<string> = e.data\n if (!msg.hasError) {\n const result: AutomapResult = {\n struct: msg.payload!,\n format: ChemicalMimeType.Mol\n }\n resolve(result)\n } else {\n reject(msg.error)\n }\n }\n\n const commandOptions: CommandOptions = {\n ...this.defaultOptions,\n ...options\n }\n\n const commandData: AutomapCommandData = {\n struct,\n format,\n mode,\n options: commandOptions\n }\n\n const inputMessage: InputMessage<CalculateCipCommandData> = {\n type: Command.Automap,\n data: commandData\n }\n\n worker.postMessage(inputMessage)\n })\n }\n\n check(data: CheckData, options?: StructServiceOptions): Promise<CheckResult> {\n const { types, struct } = data\n\n return new Promise((resolve, reject) => {\n const worker: Worker = new IndigoWorker()\n\n worker.onmessage = (e: MessageEvent<OutputMessage<string>>) => {\n worker.terminate()\n const msg: OutputMessage<string> = e.data\n if (!msg.hasError) {\n const warnings = JSON.parse(msg.payload!) as KeyValuePair\n\n const result: CheckResult = Object.entries(warnings).reduce(\n (acc, curr) => {\n const [key, value] = curr\n const mappedPropertyName = mapWarningGroup(key)\n acc[mappedPropertyName] = value\n\n return acc\n },\n {}\n )\n resolve(result)\n } else {\n reject(msg.error)\n }\n }\n\n const commandOptions: CommandOptions = {\n ...this.defaultOptions,\n ...options\n }\n\n const commandData: CheckCommandData = {\n struct,\n types,\n options: commandOptions\n }\n\n const inputMessage: InputMessage<CheckCommandData> = {\n type: Command.Check,\n data: commandData\n }\n\n worker.postMessage(inputMessage)\n })\n }\n\n calculate(\n data: CalculateData,\n options?: StructServiceOptions\n ): Promise<CalculateResult> {\n const { properties, struct, selected } = data\n return new Promise((resolve, reject) => {\n const worker: Worker = new IndigoWorker()\n\n worker.onmessage = (e: MessageEvent<OutputMessage<string>>) => {\n worker.terminate()\n const msg: OutputMessage<string> = e.data\n if (!msg.hasError) {\n const calculatedProperties: CalculateResult = JSON.parse(msg.payload!)\n const result: CalculateResult = Object.entries(\n calculatedProperties\n ).reduce((acc, curr) => {\n const [key, value] = curr\n const mappedPropertyName = mapCalculatedPropertyName(\n key as CalculateProps\n )\n if (properties.includes(mappedPropertyName)) {\n acc[mappedPropertyName] = value\n }\n\n return acc\n }, {} as CalculateResult)\n resolve(result)\n } else {\n reject(msg.error)\n }\n }\n\n const commandOptions: CommandOptions = {\n ...this.defaultOptions,\n ...options\n }\n\n const commandData: CalculateCommandData = {\n struct,\n properties,\n options: commandOptions,\n selectedAtoms: selected || []\n }\n\n const inputMessage: InputMessage<CalculateCommandData> = {\n type: Command.Calculate,\n data: commandData\n }\n\n worker.postMessage(inputMessage)\n })\n }\n\n recognize(_blob: Blob, _version: string): Promise<RecognizeResult> {\n return Promise.reject(new Error('Not supported in standalone mode'))\n }\n\n generateImageAsBase64(\n data: string,\n options: GenerateImageOptions = { outputFormat: 'png', backgroundColor: '' }\n ): Promise<string> {\n const { outputFormat, backgroundColor, ...restOptions } = options\n return new Promise((resolve, reject) => {\n const worker: Worker = new IndigoWorker()\n\n worker.onmessage = (e: MessageEvent<OutputMessage<string>>) => {\n worker.terminate()\n const msg: OutputMessage<string> = e.data\n if (!msg.hasError) {\n resolve(msg.payload!)\n } else {\n reject(msg.error)\n }\n }\n\n const commandOptions: CommandOptions = {\n ...this.defaultOptions,\n ...restOptions\n }\n\n const commandData: GenerateImageCommandData = {\n struct: data,\n outputFormat: outputFormat || 'png',\n backgroundColor: backgroundColor,\n options: commandOptions\n }\n\n const inputMessage: InputMessage<GenerateImageCommandData> = {\n type: Command.GenerateImageAsBase64,\n data: commandData\n }\n\n worker.postMessage(inputMessage)\n })\n }\n}\n\nexport default IndigoService\n","/****************************************************************************\n * Copyright 2021 EPAM Systems\n *\n * Licensed under the Apache License, Version 2.0 (the \"License\");\n * you may not use this file except in compliance with the License.\n * You may obtain a copy of the License at\n *\n * http://www.apache.org/licenses/LICENSE-2.0\n *\n * Unless required by applicable law or agreed to in writing, software\n * distributed under the License is distributed on an \"AS IS\" BASIS,\n * WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.\n * See the License for the specific language governing permissions and\n * limitations under the License.\n ***************************************************************************/\n\nimport {\n ServiceMode,\n StructService,\n StructServiceOptions,\n StructServiceProvider\n} from 'ketcher-core'\n\nimport StandaloneStructService from './standaloneStructService'\n\nclass StandaloneStructServiceProvider implements StructServiceProvider {\n mode: ServiceMode = 'standalone'\n\n createStructService(options: StructServiceOptions): StructService {\n return new StandaloneStructService(options)\n }\n}\nexport default 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