1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
|
//
// Copyright (C) 2020 Gareth Jones, Glysade LLC
//
// @@ All Rights Reserved @@
// This file is part of the RDKit.
// The contents are covered by the terms of the BSD license
// which is included in the file license.txt, found at the root
// of the RDKit source tree.
//
%include "std_vector.i"
%{
#include <GraphMol/RascalMCES/RascalClusterOptions.h>
#include <GraphMol/RascalMCES/RascalOptions.h>
#include <GraphMol/RascalMCES/RascalResult.h>
#include <GraphMol/RascalMCES/RascalMCES.h>
%}
%include <GraphMol/RascalMCES/RascalClusterOptions.h>
%include <GraphMol/RascalMCES/RascalOptions.h>
%ignore RDKit::RascalMCES::RascalResult::getMcesMol;
%include <GraphMol/RascalMCES/RascalResult.h>
%ignore RDKit::RascalMCES::rascalCluster;
%ignore RDKit::RascalMCES::rascalButinaCluster;
%include <GraphMol/RascalMCES/RascalMCES.h>
// The extra functions in extend_std_vector.i do not play well with RascalResult
%ignore std::vector<RDKit::RascalMCES::RascalResult>::equals;
%ignore std::vector<RDKit::RascalMCES::RascalResult>::vector(size_type);
%template(RascalResult_Vect) std::vector<RDKit::RascalMCES::RascalResult>;
%template(Unsigned_Vect_Vect) std::vector<std::vector<unsigned int>>;
// The Rascal code uses std::shared_ptr rather than boost::shared_ptr
%extend RDKit::RascalMCES::RascalResult {
RDKit::ROMol *getMCESMol() {
auto shared_ptr = ($self)->getMcesMol();
return shared_ptr.get();
}
}
%inline %{
namespace RDKit {
namespace RascalMCES {
class RascalApp {
};
}
}
%}
%extend RDKit::RascalMCES::RascalApp {
static std::vector<std::vector<unsigned int> > RascalCluster(const std::vector<boost::shared_ptr<RDKit::ROMol> >& mols, const RDKit::RascalMCES::RascalClusterOptions& clusterOptions=RascalClusterOptions()) {
std::vector<std::shared_ptr<RDKit::ROMol> > rascalMolecules;
for (auto molIn: mols) {
rascalMolecules.emplace_back(new RDKit::ROMol(*molIn));
}
return RDKit::RascalMCES::rascalCluster(rascalMolecules, clusterOptions);
}
static std::vector<std::vector<unsigned int> > RascalButinaCluster(const std::vector<boost::shared_ptr<RDKit::ROMol> >& mols, const RDKit::RascalMCES::RascalClusterOptions& clusterOptions=RascalClusterOptions()) {
std::vector<std::shared_ptr<RDKit::ROMol> > rascalMolecules;
for (auto molIn: mols) {
rascalMolecules.emplace_back(new RDKit::ROMol(*molIn));
}
return RDKit::RascalMCES::rascalButinaCluster(rascalMolecules, clusterOptions);
}
}
|
