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ui updates and scaff_net does not work for now
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,95 @@ | ||
| import { useForm } from "react-hook-form" | ||
| import RDKitContext from "../../../context/RDKitContext" | ||
| import { useContext } from "react" | ||
|
|
||
| type ScaffoldNetParams = { | ||
| includeGenericScaffolds: boolean | ||
| includeGenericBondScaffolds: boolean | ||
| includeScaffoldsWithoutAttachments: boolean | ||
| includeScaffoldsWithAttachments: boolean | ||
| keepOnlyFirstFragment: boolean | ||
| pruneBeforeFragmenting: boolean | ||
| flattenIsotopes: boolean | ||
| flattenChirality: boolean | ||
| flattenKeepLargest: boolean | ||
| collectMolCounts: boolean | ||
| bondBreakersRxns: string | ||
| } | ||
|
|
||
| export default function ScaffoldSettings(){ | ||
| const { rdkit } = useContext(RDKitContext); | ||
| const { register, handleSubmit, watch, formState: { errors }, } = useForm<ScaffoldNetParams>(); | ||
|
|
||
| const onSubmit = (data: ScaffoldNetParams) => { | ||
| console.log(data); | ||
| try{ | ||
| var scaffold_net_ins = new rdkit.ScaffoldNetwork(); | ||
| scaffold_net_ins.update_scaffold_params(true, true, true, true, true, true, true, true, true, true, []); | ||
| }catch(e){ | ||
| console.log(e); | ||
| } | ||
| } | ||
|
|
||
| return ( | ||
| <div> | ||
| <form className="ml-forms" onSubmit={handleSubmit(onSubmit)}> | ||
| <label> | ||
| <input type="checkbox" name="includeGenericScaffolds" {...register("includeGenericScaffolds")} defaultChecked/> | ||
| includeGenericScaffolds | ||
| </label> | ||
|
|
||
| <label> | ||
| <input type="checkbox" name="includeGenericBondScaffolds" {...register("includeGenericBondScaffolds")} defaultChecked/> | ||
| includeGenericBondScaffolds | ||
| </label> | ||
|
|
||
| <label> | ||
| <input type="checkbox" name="includeScaffoldsWithoutAttachments" {...register("includeScaffoldsWithoutAttachments")} defaultChecked/> | ||
| includeScaffoldsWithoutAttachments | ||
| </label> | ||
|
|
||
| <label> | ||
| <input type="checkbox" name="includeScaffoldsWithAttachments" {...register("includeScaffoldsWithAttachments")} defaultChecked/> | ||
| includeScaffoldsWithAttachments | ||
| </label> | ||
|
|
||
| <label> | ||
| <input type="checkbox" name="keepOnlyFirstFragment" {...register("keepOnlyFirstFragment")} defaultChecked/> | ||
| keepOnlyFirstFragment | ||
| </label> | ||
|
|
||
| <label> | ||
| <input type="checkbox" name="pruneBeforeFragmenting" {...register("pruneBeforeFragmenting")} defaultChecked/> | ||
| pruneBeforeFragmenting | ||
| </label> | ||
|
|
||
| <label> | ||
| <input type="checkbox" name="flattenIsotopes" {...register("flattenIsotopes")} defaultChecked/> | ||
| flattenIsotopes | ||
| </label> | ||
|
|
||
| <label> | ||
| <input type="checkbox" name="flattenChirality" {...register("flattenChirality")} defaultChecked/> | ||
| flattenChirality | ||
| </label> | ||
|
|
||
| <label> | ||
| <input type="checkbox" name="flattenKeepLargest" {...register("flattenKeepLargest")} defaultChecked/> | ||
| flattenKeepLargest | ||
| </label> | ||
|
|
||
| <label> | ||
| <input type="checkbox" name="collectMolCounts" {...register("collectMolCounts")} defaultChecked/> | ||
| collectMolCounts | ||
| </label> | ||
|
|
||
| <label> | ||
| bondBreakersRxns | ||
| <input className = "input" type="text" name="bondBreakersRxns" {...register("bondBreakersRxns")}/> | ||
| </label> | ||
|
|
||
| <input type="submit" className = "button" value="Run Network"/> | ||
| </form> | ||
| </div> | ||
| ) | ||
| } |
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,68 @@ | ||
| import React from 'react'; | ||
|
|
||
| export default function Screenshotter({ svgRef }) { | ||
| const handleConvertAndDownload = (type) => { | ||
| if (svgRef.current) { | ||
| const svgNode = svgRef.current; | ||
|
|
||
| if (type === 'png') { | ||
| const canvas = document.createElement('canvas'); | ||
| const context = canvas.getContext('2d'); | ||
|
|
||
| const bbox = svgNode.getBBox(); | ||
|
|
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| canvas.width = bbox.width + 100; | ||
| canvas.height = bbox.height + 100; | ||
|
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| const data = new XMLSerializer().serializeToString(svgNode); | ||
| const img = new Image(); | ||
| img.src = 'data:image/svg+xml;base64,' + btoa(unescape(encodeURIComponent(data))); | ||
|
|
||
| img.onload = () => { | ||
| if (context) { | ||
| context.drawImage(img, 0, 0); | ||
|
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| const pngDataUrl = canvas.toDataURL('image/png'); | ||
|
|
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| const downloadLink = document.createElement('a'); | ||
| downloadLink.download = 'image.png'; | ||
| downloadLink.href = pngDataUrl; | ||
| downloadLink.style.display = 'none'; | ||
|
|
||
| document.body.appendChild(downloadLink); | ||
| downloadLink.click(); | ||
| document.body.removeChild(downloadLink); | ||
| } | ||
| }; | ||
| } else if (type === 'svg') { | ||
| const svgData = new XMLSerializer().serializeToString(svgNode); | ||
| const blob = new Blob([svgData], { type: 'image/svg+xml' }); | ||
| const url = URL.createObjectURL(blob); | ||
|
|
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| const downloadLink = document.createElement('a'); | ||
| downloadLink.download = 'image.svg'; | ||
| downloadLink.href = url; | ||
| downloadLink.style.display = 'none'; | ||
|
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||
| document.body.appendChild(downloadLink); | ||
| downloadLink.click(); | ||
| document.body.removeChild(downloadLink); | ||
|
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| URL.revokeObjectURL(url); | ||
| } | ||
| } | ||
| }; | ||
|
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||
| return ( | ||
| <details open = {false}> | ||
| <summary>Download chart as image</summary> | ||
| <button className='button' onClick={() => handleConvertAndDownload('png')}> | ||
| Download PNG | ||
| </button> | ||
| | ||
| <button className='button' onClick={() => handleConvertAndDownload('svg')}> | ||
| Download SVG | ||
| </button> | ||
| </details> | ||
| ); | ||
| } |
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