File size: 4,240 Bytes
71174bc | 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 | // This runs from within a webworker
import {
sendResponseToMainThread,
waitForDataFromMainThread,
} from "@/Core/WebWorkers/WorkerHelper";
// import { defaultFpocketParams } from "./FPocketWebTypes";
// eslint-disable-next-line @typescript-eslint/ban-ts-comment
// @ts-ignore
importScripts("fpocketweb/FpocketWeb.min.js");
/**
* Helper function to convert a field from fpocket output to a number.
*
* @param {string} s The string to convert
* @returns {number} The number
*/
function numConvert(s: string): number {
return parseFloat(s.split(":")[1].replace("\t", "").trim());
}
/**
* Helper function to convert fpocket output to a table format.
*
* @param {string} infoTxt The fpocket output.
* @returns {any[]} The table data.
*/
function extraInfoTableData(infoTxt: string): any[] {
const data = infoTxt.split("\n\n");
const items = [];
for (let i = 0; i < data.length; i++) {
const tmp = data[i].split("\n");
if (tmp.length > 1) {
items.push({
// 'pocket': i + 1, // Leave lower case
Score: numConvert(tmp[1]),
Druggability: numConvert(tmp[2]),
"Alpha Spheres": numConvert(tmp[3]),
"Total SASA": numConvert(tmp[4]),
"Polar SASA": numConvert(tmp[5]),
"Apolar SASA": numConvert(tmp[6]),
Volume: numConvert(tmp[7]),
"Mean Local Hydrophobic Density": numConvert(tmp[8]),
"Mean Alpha Sphere Radius": numConvert(tmp[9]),
"Mean Alpha Sphere Solvent Access": numConvert(tmp[10]),
"Apolar Alpha Sphere Proportion": numConvert(tmp[11]),
"Hydrophobicity Score": numConvert(tmp[12]),
"Volume Score": numConvert(tmp[13]),
"Polarity Score": numConvert(tmp[14]),
"Charge Score": numConvert(tmp[15]),
"Proportion of Polar Atoms": numConvert(tmp[16]),
"Alpha Sphere Density": numConvert(tmp[17]),
"Center of Mass, Alpha Sphere Max Distance": numConvert(
tmp[18]
),
Flexibility: numConvert(tmp[19]),
});
}
}
return items;
}
waitForDataFromMainThread()
.then((paramsBatch: any[]) => {
const responsePromises: Promise<any>[] = [];
for (const params of paramsBatch) {
const fPocketParams = params.userArgs;
// TODO: You've received a batch of fpocket parameters, but you're
// creating a new fpocket object for each one. Would be good to
// reuse existing object for slight speedup.
responsePromises.push(
new Promise((resolve) => {
FpocketWeb.start(
fPocketParams, // {} as IFpocketParams, // fPocketParams,
params.pdbName,
params.pdbContents,
// onDone callback
(
outPdbFileTxt: string,
stdOut: string,
stdErr: string,
infoTxt: string
) => {
resolve({
outPdbFileTxt,
stdOut,
stdErr,
pocketProps: extraInfoTableData(infoTxt),
});
},
// onError callback
(errObj: any) => {
resolve({
error: errObj["message"],
});
},
"fpocketweb/"
// Utils.curPath() + "FpocketWeb/" // TODO: Good to implement something like this in molmoda.
);
})
);
}
return Promise.all(responsePromises);
})
.then((responses: any[]) => {
sendResponseToMainThread(responses);
return;
})
.catch((err: Error) => {
throw err;
});
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