![](\"assets/img/logo/ibm-logo.svg\"\n){kind=logo}
\n\n Accelerated Discovery\n\n
","import { Component, Inject, Input, OnInit } from '@angular/core';\nimport { BaseModal } from 'carbon-components-angular';\n\nimport { EDialogCloseEventStatus } from '@app/core/services/dialog/dialog.enum';\nimport { IDialogCloseEvent } from '@app/core/services/dialog/dialog.interface';\n\n@Component({\n selector: 'ibm-smiles-editor-dialog',\n templateUrl: './smiles-editor-dialog.component.html',\n styleUrls: ['./smiles-editor-dialog.component.scss'],\n})\nexport class SmilesEditorDialogComponent extends BaseModal implements OnInit {\n smiles: string;\n actionLabel: string;\n headerTitle: string;\n maxNumberOfMolecules: number;\n\n constructor(\n @Inject('dialogData')\n public dialogData: {\n smiles: string;\n actionLabel: string;\n maxNumberOfMolecules: number;\n }\n ) {\n super();\n\n this.smiles = dialogData.smiles;\n this.actionLabel = dialogData.actionLabel;\n this.maxNumberOfMolecules = dialogData.maxNumberOfMolecules || Infinity;\n }\n\n ngOnInit() {}\n\n closeModal() {\n this.close.emit({\n status: EDialogCloseEventStatus.CANCEL,\n } as IDialogCloseEvent\n
\n \n
\n RXN for Chemistry
\nPredict reactions, find retrosynthesis pathways, and derive experimental\n procedures with RXN for Chemistry.
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\n\n \n Write your smiles string, validate and load into the\n visual editor to proceed with the retrosynthesis\n \n\n
","import {\n Component,\n EventEmitter,\n Input,\n OnChanges,\n OnInit,\n Output,\n SimpleChanges,\n ViewChild,\n} from '@angular/core';\nimport { ToastMessagesService } from '@app/core/services';\nimport { EToastMessageType } from '@app/core/services/toast-messages/toast-message.enum';\nimport { KetcherComponent } from '@app/shared/components/ketcher/ketcher.component';\nimport { ESmilesEditorType, EVisualEditorType } from './smiles-editor.enum';\n\n@Component({\n selector: 'ibm-smiles-editor',\n templateUrl: './smiles-editor.component.html',\n styleUrls: ['./smiles-editor.component.scss'],\n})\nexport class SmilesEditorComponent implements OnInit, OnChanges {\n @ViewChild('ketcher', { static: true })\n ketcher: KetcherComponent;\n\n @Input()\n visualEditorType = EVisualEditorType.KETCHER;\n @Input()\n smiles: string;\n @Input()\n actionLabel: string;\n @Input()\n maxNumberOfMolecules = Infinity;\n @Input()\n inModal = false;\n @Output()\n action = new EventEmitter<{ smiles: string; mol: string }>();\n @Output()\n close = new EventEmitter\n \n
\n \n\n \n \n
","export enum ESmilesEditorType {\n VISUAL = 'visual',\n TEXTUAL = 'textual',\n}\n\nexport enum EVisualEditorType {\n KETCHER = 'KETCHER',\n}\n","export const dimensionUnits = ['Bytes', 'KB', 'MB', 'GB', 'TB'] as const;\n\nexport function getBestDimensionUnit(bytes: number) {\n const i = Math.min(Math.max(Math.floor(Math.log(bytes) / Math.log(1024)), 0), dimensionUnits.length - 1);\n return dimensionUnits[i];\n}\nexport function convertToBytes(value: number, unit: 'Bytes' | 'KB' | 'MB' | 'GB' | 'TB'): number {\n switch (unit) {\n case 'Bytes':\n return value;\n case 'KB':\n return value * 1024;\n case 'MB':\n return value * 1024 * 1024;\n case 'GB':\n return value * 1024 * 1024 * 1024;\n case 'TB':\n return value * 1024 * 1024 * 1024 * 1024;\n default:\n return 0;\n }\n}\n\nexport function convertFromBytes(value: number, unit: 'Bytes' | 'KB' | 'MB' | 'GB' | 'TB'): number {\n switch (unit) {\n case 'Bytes':\n return value;\n case 'KB':\n return value / 1024;\n case 'MB':\n return value / (1024 * 1024);\n case 'GB':\n return value / (1024 * 1024 * 1024);\n case 'TB':\n return value / (1024 * 1024 * 1024 * 1024);\n default:\n return 0;\n }\n}\n","export async function copyToClipboard(value: string, element = document.body) {\n const isSafari = /^((?!chrome|android).)*safari/i.test(navigator.userAgent);\n if (isSafari && navigator.clipboard) {\n try {\n await navigator.clipboard.write([\n // @ts-ignore\n new ClipboardItem({\n 'text/plain': new Promise(resolve => resolve(new Blob([value], { type: 'text/plain' }))),\n }),\n ]);\n return true;\n } catch (e) {\n console.error(e);\n return false;\n }\n } else {\n let input: HTMLInputElement = null;\n let result = true;\n\n try {\n input = document.createElement('input');\n input.setAttribute('value', value);\n input.style.position = 'absolute';\n input.style.top = '-10000px';\n element.appendChild(input);\n input.select();\n input.focus();\n document.execCommand('copy');\n } catch (error) {\n result = false;\n } finally {\n element.removeChild(input);\n }\n\n return result;\n }\n}\n","import { RetrosynthesisSequence, RetrosynthesisSibling, RetrosynthesisMolecule } from '@models';\n\nexport function sequencesFromSiblingsForMolecule({\n siblings,\n sequence,\n treeNode,\n}: {\n siblings: RetrosynthesisSibling[];\n sequence: RetrosynthesisSequence;\n treeNode: RetrosynthesisMolecule;\n}): RetrosynthesisSequence[] {\n return siblings\n .filter(sibling => sibling.smiles === treeNode.smiles)\n .map(sibling => siblingToSequence({ sibling, sequence, treeNode }))\n .reduce((acc, currentValue) => acc.concat(currentValue), []);\n}\n\nfunction siblingToSequence({\n sibling,\n sequence,\n treeNode,\n}: {\n sibling: RetrosynthesisSibling;\n sequence: RetrosynthesisSequence;\n treeNode: RetrosynthesisMolecule;\n}): RetrosynthesisSequence[] {\n const result: RetrosynthesisSequence[] = [];\n sibling.reactions.forEach((reaction, i) => {\n const newSiblingSequence = new RetrosynthesisSequence({\n ...sequence,\n id: i + 1,\n label: `Reaction ${i + 1}`,\n confidence: reaction.confidence,\n confidenceTag: reaction.confidenceTag,\n reactionSmiles: reaction.reactionSmiles,\n custom: reaction.custom,\n tree: {\n ...treeNode,\n confidence: reaction.confidence,\n rclass: reaction.rclass,\n siblingId: reaction.id,\n children: reaction.children,\n isThermal: reaction.isThermal,\n isPhotochemical: reaction.isPhotochemical,\n },\n });\n result.push(newSiblingSequence);\n });\n\n return result;\n}\n","import { DomSanitizer } from '@angular/platform-browser';\nimport { EPredictionLibrary } from '../enums/reaction-property-prediction';\n\nconst widthRegex = {\n [EPredictionLibrary.INDIGO]: /width=\"([\\d]+)\"/gm,\n [EPredictionLibrary.CDK]: /width='([\\d]+)[.]*[\\d]+mm'/gm,\n [EPredictionLibrary.RDKIT]: /width='([\\d]+)[.]*[\\d]+mm'/gm,\n};\nconst heightRegex = {\n [EPredictionLibrary.INDIGO]: /height=\"([\\d]+)\"/gm,\n [EPredictionLibrary.CDK]: /height='([\\d]+)[.]*[\\d]+mm'/gm,\n [EPredictionLibrary.RDKIT]: /height='([\\d]+)[.]*[\\d]+mm'/gm,\n};\n\nfunction pxToMM(px: number): number {\n return px * 0.264583;\n}\n\nexport function svgToUrl(svg: string, library: EPredictionLibrary = EPredictionLibrary.CDK): ISvgToUrl {\n const sanitizer = window['rootInjector'].get(DomSanitizer);\n if (!svg) {\n return {\n base64Url: sanitizer.bypassSecurityTrustUrl(\n // eslint-disable-next-line max-len\n 'data:image/svg+xml;base64,PD94bWwgdmVyc2lvbj0iMS4wIj8+CjxzdmcgeG1sbnM9Imh0dHA6Ly93d3cudzMub3JnLzIwMDAvc3ZnIiB3aWR0aD0iNjAiIGhlaWdodD0iNjAiPgo8cGF0aCBmaWxsPSJub25lIiBkPSJNMSwxVjE5OUgxOTlWMXoiLz4KPC9zdmc+'\n ),\n width: 60,\n height: 60,\n originalWidth: 60,\n originalHeight: 60,\n unit: 'px',\n };\n }\n const maxWidth = 300;\n const minWidth = 60;\n const maxHeight = 150;\n const minHeight = 50;\n const multiplier = 4;\n let width = 100;\n let height = 100;\n try {\n svg = svg.replace(new RegExp('svg:svg', 'g'), 'svg');\n let regex = widthRegex[library] || widthRegex[EPredictionLibrary.CDK];\n const regexWidthResult = regex.exec(svg);\n regex = heightRegex[library] || heightRegex[EPredictionLibrary.CDK];\n const regexHeightResult = regex.exec(svg);\n\n if (library === EPredictionLibrary.INDIGO) {\n regexWidthResult[0] = `width='${pxToMM(+regexWidthResult[1]).toFixed(2)}mm'`;\n regexHeightResult[0] = `height='${pxToMM(+regexHeightResult[1]).toFixed(2)}mm'`;\n regexWidthResult[1] = Math.floor(pxToMM(+regexWidthResult[1])).toString();\n regexHeightResult[1] = Math.floor(pxToMM(+regexHeightResult[1])).toString();\n }\n\n if (regexWidthResult[1] && regexHeightResult[1]) {\n width = +regexWidthResult[1] * multiplier;\n width = Math.max(width, minWidth);\n width = Math.min(width, maxWidth);\n height = (width * +regexHeightResult[1]) / +regexWidthResult[1];\n\n // Cap the max height\n if (height > maxHeight) {\n height = maxHeight;\n width = (+regexWidthResult[1] * height) / +regexHeightResult[1];\n } else if (height < minHeight) {\n height = minHeight;\n width = (+regexWidthResult[1] * height) / +regexHeightResult[1];\n }\n }\n\n const svgData = {\n base64Url: sanitizer.bypassSecurityTrustUrl(`data:image/svg+xml;base64,${btoa(svg)}`),\n width,\n height,\n originalWidth: +regexWidthResult[1],\n originalHeight: +regexHeightResult[1],\n unit: 'px',\n };\n return svgData;\n } catch (error) {\n const svgData = {\n base64Url: sanitizer.bypassSecurityTrustUrl(`data:image/svg+xml;base64,${btoa(svg)}`),\n width,\n height,\n originalWidth: undefined,\n originalHeight: undefined,\n unit: 'px',\n };\n return svgData;\n }\n}\n\nexport interface ISvgToUrl {\n base64Url: string;\n width: number;\n height: number;\n unit: string;\n originalWidth: number;\n originalHeight: number;\n}\n","{{dialogData.title}}
\n\n
\n {{dialogData.description}}
\n\n \n \n \n
\n Copy smiles
\n\n
\n \n {{ dialogData.smiles}}\n
\n Create a new project
\n\n \n
\n Predict retrosynthesis
\n\n \n
\n Plan a synthesis
\n \n\n \n
\n\n \n {{ fileEntry.fileName }}\n \n
\n- \n
{{ dialogData.dialogTitle }}
\n\n
\n \n {{ dialogData.dialogDescription }} ({{maxFileSizeString }} max\n size).
\n Download an example file\n