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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,155 @@ | ||
| import { useContext, useState } from "react"; | ||
| import LigandContext from "../../context/LigandContext"; | ||
| import TargetContext from "../../context/TargetContext"; | ||
| import { useRouter } from "next/navigation"; | ||
| import ErrorContext from "../../context/ErrorContext"; | ||
| import sdfFileParser from "../utils/sdfFileParser"; | ||
| import { useForm } from "react-hook-form"; | ||
|
|
||
|
|
||
| export type Inputs = { | ||
| id_column: string; | ||
| act_column?: string; | ||
| }; | ||
|
|
||
| export default function SDFFileLoader() { | ||
| const { ligand, setLigand } = useContext(LigandContext); | ||
| const { target, setTarget } = useContext(TargetContext); | ||
| const { setErrors } = useContext(ErrorContext); | ||
| const [stage, setStage] = useState(false); | ||
| const [isHovered, setIsHovered] = useState(false); | ||
|
|
||
| const router = useRouter(); | ||
|
|
||
| const { | ||
| register, | ||
| handleSubmit, | ||
| formState: { errors }, | ||
| } = useForm<Inputs>(); | ||
|
|
||
| const handleFileChange = (event) => { | ||
| const input = event.target; | ||
| const file = input.files?.[0]; | ||
| if (file && file.name.endsWith(".sdf")) { | ||
| handleFile(file); | ||
| } else { | ||
| setErrors("Hey, please upload a valid SDF File"); | ||
| } | ||
| }; | ||
|
|
||
| const handleFileDrop = (event) => { | ||
| event.preventDefault(); | ||
| const file = event.dataTransfer.files?.[0]; | ||
| if (file) { | ||
| handleFile(file); | ||
| } | ||
| }; | ||
|
|
||
| const handleFile = (file) => { | ||
| console.log("File uploaded successfully:", file.name); | ||
| const reader = new FileReader(); | ||
| reader.onload = (e) => { | ||
| try { | ||
| const sdfContent = e.target?.result as string; | ||
| const molecules = sdfContent.split('$$$$').filter(molecule => molecule.trim() !== ''); | ||
| const parsedMolecules = molecules.map(molecule => sdfFileParser(molecule)); | ||
| setLigand(parsedMolecules); | ||
| setStage(true) | ||
| } catch (error) { | ||
| setErrors("Please upload a valid QITB JSON File"); | ||
| } | ||
| }; | ||
| reader.readAsText(file); | ||
| }; | ||
|
|
||
| const handleDragOver = (event) => { | ||
| event.preventDefault(); | ||
| setIsHovered(true); | ||
| }; | ||
|
|
||
| const handleDragExit = () => { | ||
| setIsHovered(false); | ||
| }; | ||
|
|
||
| function fileSubmitHandler(data){ | ||
| let while_process_var = ligand.map((x) => { | ||
| x["id"] = x[data.id_column]; | ||
| x["canonical_smiles"] = x.molData; | ||
| x[data.act_column] = parseFloat(x[data.act_column]); | ||
| delete x[data.id_column], x[data.smi_column]; | ||
| return x; | ||
| }); | ||
| console.log(while_process_var) | ||
| setLigand(while_process_var); | ||
| setTarget({...target, data_source: "sdf", activity_columns: [data.act_column]}); | ||
| router.push("/tools/preprocess/"); | ||
| } | ||
|
|
||
| if (stage) { | ||
| return ( | ||
| <div className="container" style={{ minHeight: "15vh" }}> | ||
| <form | ||
| onSubmit={handleSubmit(fileSubmitHandler)} | ||
| style={{ display: "flex", flexDirection: "column" }} | ||
| > | ||
| <label htmlFor="id_column">ID Column: </label> | ||
| <select | ||
| id="id_column" | ||
| className="input" | ||
| defaultValue="test" | ||
| {...register("id_column")} | ||
| > | ||
| {Object.keys(ligand[0]).map((head, key) => ( | ||
| <option key={key}>{head}</option> | ||
| ))} | ||
| </select> | ||
| <br /> | ||
|
|
||
| <label htmlFor="act_column">Activity Column: </label> | ||
| <select | ||
| id="smi_column" | ||
| className="input" | ||
| {...register("act_column")} | ||
| > | ||
| {Object.keys(ligand[0]).map((head, key) => ( | ||
| <option key={key}>{head}</option> | ||
| ))} | ||
| </select> | ||
| <br /> | ||
|
|
||
| <input | ||
| type="submit" | ||
| className="button" | ||
| value="Pre-Process Molecules" | ||
| /> | ||
| </form> | ||
| </div> | ||
| ) | ||
| } | ||
|
|
||
| return ( | ||
| <div className="container" style={{ minHeight: "15vh" }}> | ||
| <div | ||
| onDrop={handleFileDrop} | ||
| onDragOver={handleDragOver} | ||
| onDragLeave={handleDragExit} | ||
| onClick={() => { | ||
| const fileInput = document.getElementById("fileInput"); | ||
| if (fileInput) { | ||
| fileInput.click(); | ||
| } | ||
| }} | ||
| className={`zone ${isHovered ? "zoneHover" : ""}`} | ||
| > | ||
| <p>Upload Your SDF File Here With Molecules. | ||
| You could also drag and drop the file here or Click to browse.</p> | ||
| <input | ||
| type="file" | ||
| id="fileInput" | ||
| style={{ display: "none" }} | ||
| onChange={handleFileChange} | ||
| /> | ||
| </div> | ||
| </div> | ||
| ); | ||
| } |
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