molstar
Version:
A comprehensive macromolecular library.
35 lines (34 loc) • 1.33 kB
JavaScript
;
/**
* Copyright (c) 2025 mol* contributors, licensed under MIT, See LICENSE file for more info.
*
* @author David Sehnal <david.sehnal@gmail.com>
*/
Object.defineProperty(exports, "__esModule", { value: true });
exports.molfileToJSONCif = molfileToJSONCif;
const parser_1 = require("../../mol-io/reader/mol/parser");
const mol_1 = require("../../mol-model-formats/structure/mol");
const structure_1 = require("../../mol-model/structure");
const mol_task_1 = require("../../mol-task");
const encoder_1 = require("./encoder");
async function molfileToJSONCif(molfile) {
const parsed = await (0, parser_1.parseMol)(molfile).run();
if (parsed.isError)
throw new Error(parsed.message);
const models = await (0, mol_1.trajectoryFromMol)(parsed.result).run();
const model = await mol_task_1.Task.resolveInContext(models.getFrameAtIndex(0));
const structure = structure_1.Structure.ofModel(model);
const encoder = new encoder_1.JSONCifEncoder('Mol*', { formatJSON: true });
(0, structure_1.to_mmCIF)('mol', structure, false, {
encoder,
includedCategoryNames: new Set(['atom_site']),
extensions: {
molstar_bond_site: true,
}
});
return {
structure,
molfile: parsed.result,
jsoncif: encoder.getFile()
};
}