Pteros  2.0
Molecular modeling library for human beings!
substructure_search.h
1 /*
2  * This file is a part of
3  *
4  * ============================================
5  * ### Pteros molecular modeling library ###
6  * ============================================
7  *
8  * https://github.com/yesint/pteros
9  *
10  * (C) 2009-2021, Semen Yesylevskyy
11  *
12  * All works, which use Pteros, should cite the following papers:
13  *
14  * 1. Semen O. Yesylevskyy, "Pteros 2.0: Evolution of the fast parallel
15  * molecular analysis library for C++ and python",
16  * Journal of Computational Chemistry, 2015, 36(19), 1480–1488.
17  * doi: 10.1002/jcc.23943.
18  *
19  * 2. Semen O. Yesylevskyy, "Pteros: Fast and easy to use open-source C++
20  * library for molecular analysis",
21  * Journal of Computational Chemistry, 2012, 33(19), 1632–1636.
22  * doi: 10.1002/jcc.22989.
23  *
24  * This is free software distributed under Artistic License:
25  * http://www.opensource.org/licenses/artistic-license-2.0.php
26  *
27 */
28 
29 
30 
31 
32 
33 #pragma once
34 
35 #include <vector>
36 #include "pteros/core/selection.h"
37 
38 namespace pteros {
39 
42 std::vector<std::vector<int>> find_equivalent_atoms(const Selection& sel, int x_memory);
43 
50 std::vector<std::vector<int>> find_substructures(const Selection& source, const Selection& query, bool find_all=false);
51 
56 System make_equivalent_to_template(const Selection& target, const Selection& templ);
57 
58 } // namespace
59 
60 
61 
62 
63