/** * Copyright (c) 2017-2025 mol* contributors, licensed under MIT, See LICENSE file for more info. * * @author Alexander Rose */ import { Column } from '../../../mol-data/db.js'; export interface Mol2Molecule { mol_name: string; num_atoms: number; num_bonds: number; num_subst: number; num_feat: number; num_sets: number; mol_type: string; charge_type: string; status_bits: string; mol_comment: string; } export interface Mol2Atoms { count: number; atom_id: Column; atom_name: Column; x: Column; y: Column; z: Column; atom_type: Column; subst_id: Column; subst_name: Column; charge: Column; status_bits: Column; } export interface Mol2Bonds { count: number; bond_id: Column; origin_atom_id: Column; target_atom_id: Column; bond_type: Column; status_bits: Column; } export interface Mol2Substructure { count: number; subst_id: Column; subst_name: Column; root_atom: Column; subst_type: Column; dict_type: Column; chain: Column; sub_type: Column; inter_bonds: Column; status_bits: Column; } export interface Mol2Crysin { a: number; b: number; c: number; alpha: number; beta: number; gamma: number; spaceGroup: number; setting: number; } export interface Mol2Structure { molecule: Readonly; atoms: Readonly; bonds: Readonly; substructures?: Readonly; crysin?: Readonly; } export interface Mol2File { name: string; structures: Mol2Structure[]; }