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
|
//
// Copyright (C) 2015 Greg Landrum
//
// @@ 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.
//
//
// std bits
#include <RDGeneral/test.h>
#include <iostream>
// RD bits
#include <GraphMol/RDKitBase.h>
#include "GasteigerCharges.h"
#include "GasteigerParams.h"
#include <GraphMol/SmilesParse/SmilesParse.h>
using namespace RDKit;
void testGitHubIssue485() {
BOOST_LOG(rdErrorLog) << "-------------------------------------" << std::endl;
BOOST_LOG(rdErrorLog) << " Test GitHub issue 485: Gasteiger charge "
"calculation fails with hexavalent sulfur"
<< std::endl;
{
std::string smi = "CC.S(F)(F)(F)(F)(F)F";
ROMol *mol = SmilesToMol(smi);
std::vector<double> charges(mol->getNumAtoms(), 0);
computeGasteigerCharges(*mol, charges, 12, true);
TEST_ASSERT(charges[0] == charges[0]); // test for nan
TEST_ASSERT(charges[2] == charges[2]); // test for nan
delete mol;
}
{
std::string smi = "CCS(F)(F)(F)(F)F";
ROMol *mol = SmilesToMol(smi);
std::vector<double> charges(mol->getNumAtoms(), 0);
computeGasteigerCharges(*mol, charges, 12, true);
TEST_ASSERT(charges[0] == charges[0]); // test for nan
TEST_ASSERT(charges[2] == charges[2]); // test for nan
delete mol;
}
BOOST_LOG(rdErrorLog) << " done" << std::endl;
}
int main(int argc, char *argv[]) {
(void)argc;
(void)argv;
testGitHubIssue485();
return 0;
}
|
