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
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
|
/**********************************************************************
obtautomer - Enumerate tautomer smiles and canonical tautomer smiles
Copyright (C) 2011 Tim Vandermeersch
This file is part of the Open Babel project.
For more information, see <http://openbabel.org/>
This program is free software; you can redistribute it and/or modify
it under the terms of the GNU General Public License as published by
the Free Software Foundation version 2 of the License.
This program is distributed in the hope that it will be useful,
but WITHOUT ANY WARRANTY; without even the implied warranty of
MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
GNU General Public License for more details.
***********************************************************************/
// used to set import/export for Cygwin DLLs
#ifdef WIN32
#define USING_OBDLL
#endif
#include <cstdlib>
#include <openbabel/mol.h>
#include <openbabel/obconversion.h>
#include <openbabel/tautomer.h>
using namespace std;
/**
* TautomerFunctor to print out smiles for each found tautomer.
*/
class Functor : public OpenBabel::UniqueTautomerFunctor
{
public:
void operator()(OpenBabel::OBMol *mol, const std::string &smiles)
{
std::cout << smiles << std::endl;
}
};
int main(int argc,char **argv)
{
char *program_name= argv[0];
int c;
char *FileIn = nullptr;
if (argc < 2) {
string err = "Usage: ";
err += program_name;
err += " [-c] <filename>\n";
err += "-c: Canonical tautomer only\n";
cerr << err; //Why not do directly
exit(-1);
} else {
FileIn = argv[argc-1];
}
// Find Input filetype
OpenBabel::OBConversion conv;
OpenBabel::OBFormat *format = conv.FormatFromExt(FileIn);
if (!format || !conv.SetInFormat(format)) {
cerr << program_name << ": cannot read input format!" << endl;
exit (-1);
}
if (!conv.SetOutFormat("can")) {
cerr << program_name << ": cannot find output format!" << endl;
exit (-1);
}
ifstream ifs;
// Read the file
ifs.open(FileIn);
if (!ifs) {
cerr << program_name << ": cannot read input file!" << endl;
exit (-1);
}
OpenBabel::OBMol mol;
for (c = 1;; ++c) {
mol.Clear();
conv.Read(&mol, &ifs);
if (mol.Empty())
break;
if (std::string(argv[1]) == "-c") {
CanonicalTautomer(&mol);
std::cout << conv.WriteString(&mol);
} else {
Functor f;
EnumerateTautomers(&mol, f);
}
} // end for loop
return(0);
}
|
