mirror of
https://github.com/rdkit/rdkit.git
synced 2026-06-03 21:44:30 +08:00
60 lines
1.5 KiB
C++
60 lines
1.5 KiB
C++
//
|
|
// 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 <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[])
|
|
{
|
|
testGitHubIssue485();
|
|
return 0;
|
|
}
|
|
|
|
|