molstar
Version:
A comprehensive macromolecular library.
60 lines (59 loc) • 1.46 kB
TypeScript
/**
* Copyright (c) 2017-2022 mol* contributors, licensed under MIT, See LICENSE file for more info.
*
* @author Alexander Rose <alexander.rose@weirdbyte.de>
*/
import { Column } from '../../../mol-data/db';
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<number>;
atom_name: Column<string>;
x: Column<number>;
y: Column<number>;
z: Column<number>;
atom_type: Column<string>;
subst_id: Column<number>;
subst_name: Column<string>;
charge: Column<number>;
status_bit: Column<string>;
}
export interface Mol2Bonds {
count: number;
bond_id: Column<number>;
origin_atom_id: Column<number>;
target_atom_id: Column<number>;
bond_type: Column<string>;
status_bits: Column<string>;
}
export interface Mol2Crysin {
a: number;
b: number;
c: number;
alpha: number;
beta: number;
gamma: number;
spaceGroup: number;
setting: number;
}
export interface Mol2Structure {
molecule: Readonly<Mol2Molecule>;
atoms: Readonly<Mol2Atoms>;
bonds: Readonly<Mol2Bonds>;
crysin?: Readonly<Mol2Crysin>;
}
export interface Mol2File {
name: string;
structures: Mol2Structure[];
}