diff --git a/package-lock.json b/package-lock.json index e211546c2e17aecf72e79eabc20961af48563ceb..65edb5b9cf7b351137a82ca276ff669f2ff6c1ec 100644 Binary files a/package-lock.json and b/package-lock.json differ diff --git a/src/reader/mol2/schema.d.ts b/src/reader/mol2/schema.d.ts new file mode 100644 index 0000000000000000000000000000000000000000..7f1e73fb2077b0b647b5d13d62662e104bad6b0b --- /dev/null +++ b/src/reader/mol2/schema.d.ts @@ -0,0 +1,67 @@ +/** + * Copyright (c) 2017 molio contributors, licensed under MIT, See LICENSE file for more info. + * + * @author Alexander Rose <alexander.rose@weirdbyte.de> + */ + +import { Column } from '../common/column' + +// Full format http://chemyang.ccnu.edu.cn/ccb/server/AIMMS/mol2.pdf +// there are many records but for now ignore (pass over) all but the following +// @<TRIPOS>MOLECULE +// @<TRIPOS>ATOM +// @<TRIPOS>BOND +// +// note that the format is not a fixed column format but white space separated + +export interface Molecule { + 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 Atoms { + count: number, + + atom_id: Column<number>, + atom_name: Column<string>, + x: Column<number>, + y: Column<number>, + z: Column<number>, + atom_type: Column<string>, + + // optional in the format, assign UndefinedColumn if not available + subst_id: Column<number>, + subst_name: Column<string>, + charge: Column<number>, + status_bit: Column<string> +} + +export interface Bonds { + count: number, + + bond_id: Column<number>, + origin_atom_id: Column<number>, + target_atom_id: Column<number>, + bond_type: Column<string>, + + // optional in the format, assign UndefinedColumn if not available + status_bits: Column<string> +} + +export interface Structure { + molecule: Readonly<Molecule>, + atoms: Readonly<Atoms>, + bonds: Readonly<Bonds> +} + +export interface File { + structures: Structure[] +} \ No newline at end of file