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remove c++11 bits

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This commit is contained in:
Greg Landrum
2018-01-21 06:51:14 +01:00
parent 3fcb34ca4a
commit 27f82686ef
1 changed files with 31 additions and 25 deletions
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56
Code/GraphMol/RGroupDecomposition/testRGroupDecomp.cpp
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@@ -264,19 +264,18 @@ const char *coreSmi[] = {
"C1CCOC(Cl)CC1", "C1CC(Cl)OCCC1", "C1CCOC(I)CC1", "C1CC(I)OCCC1"};
const char *coreSmiRes[] = {
"Core:C1CCC([*:2])N([*:1])CC1 R1:Cl[*:1].[H][*:1]",
"Core:C1CCC([*:2])N([*:1])CC1 R1:Cl[*:1].[H][*:1]",
"Core:C1CCC([*:2])N([*:1])CC1 R1:I[*:1].[H][*:1]",
"Core:C1CCC([*:2])N([*:1])CC1 R1:I[*:1].[H][*:1]",
"Core:C1CCSC([*:1])CC1 R1:Cl[*:1].[H][*:1]",
"Core:C1CCSC([*:1])CC1 R1:Cl[*:1].[H][*:1]",
"Core:C1CCSC([*:1])CC1 R1:I[*:1].[H][*:1]",
"Core:C1CCSC([*:1])CC1 R1:I[*:1].[H][*:1]",
"Core:C1CCOC([*:1])CC1 R1:Cl[*:1].[H][*:1]",
"Core:C1CCOC([*:1])CC1 R1:Cl[*:1].[H][*:1]",
"Core:C1CCOC([*:1])CC1 R1:I[*:1].[H][*:1]",
"Core:C1CCOC([*:1])CC1 R1:I[*:1].[H][*:1]"};
const char *coreSmiRes[] = {"Core:C1CCC([*:2])N([*:1])CC1 R1:Cl[*:1].[H][*:1]",
"Core:C1CCC([*:2])N([*:1])CC1 R1:Cl[*:1].[H][*:1]",
"Core:C1CCC([*:2])N([*:1])CC1 R1:I[*:1].[H][*:1]",
"Core:C1CCC([*:2])N([*:1])CC1 R1:I[*:1].[H][*:1]",
"Core:C1CCSC([*:1])CC1 R1:Cl[*:1].[H][*:1]",
"Core:C1CCSC([*:1])CC1 R1:Cl[*:1].[H][*:1]",
"Core:C1CCSC([*:1])CC1 R1:I[*:1].[H][*:1]",
"Core:C1CCSC([*:1])CC1 R1:I[*:1].[H][*:1]",
"Core:C1CCOC([*:1])CC1 R1:Cl[*:1].[H][*:1]",
"Core:C1CCOC([*:1])CC1 R1:Cl[*:1].[H][*:1]",
"Core:C1CCOC([*:1])CC1 R1:I[*:1].[H][*:1]",
"Core:C1CCOC([*:1])CC1 R1:I[*:1].[H][*:1]"};
void testMultiCore() {
BOOST_LOG(rdInfoLog)
@@ -330,7 +329,7 @@ void testGithub1550() {
decomp.process();
RGroupColumns groups = decomp.getRGroupsAsColumns();
RWMol *coreRes = (RWMol *)groups["Core"][0].get();
TEST_ASSERT(coreRes->getNumAtoms() == 14);
MolOps::Kekulize(*coreRes);
@@ -388,13 +387,16 @@ void testRemoveHs() {
void testGitHubIssue1705() {
BOOST_LOG(rdInfoLog)
<< "********************************************************\n";
BOOST_LOG(rdInfoLog) << "test preferring grouping non hydrogens over hydrogens if possible" << std::endl;
BOOST_LOG(rdInfoLog)
<< "test preferring grouping non hydrogens over hydrogens if possible"
<< std::endl;
RWMol *core = SmilesToMol("Oc1ccccc1");
RGroupDecompositionParameters params;
RGroupDecomposition decomp(*core, params);
const char *smilesData[5] = {"Oc1ccccc1","Oc1c(F)cccc1","Oc1ccccc1F","Oc1c(F)cc(N)cc1","Oc1ccccc1Cl"};
const char *smilesData[5] = {"Oc1ccccc1", "Oc1c(F)cccc1", "Oc1ccccc1F",
"Oc1c(F)cc(N)cc1", "Oc1ccccc1Cl"};
for (int i = 0; i < 5; ++i) {
ROMol *mol = SmilesToMol(smilesData[i]);
int res = decomp.add(*mol);
@@ -405,19 +407,23 @@ void testGitHubIssue1705() {
decomp.process();
std::stringstream ss;
RGroupColumns groups = decomp.getRGroupsAsColumns();
for (auto &column : groups) {
ss << "Rgroup===" << column.first << std::endl;
for (auto &rgroup : column.second ) {
ss << MolToSmiles(*rgroup) << std::endl;
for (RGroupColumns::const_iterator cit = groups.begin(); cit != groups.end();
++cit) {
ss << "Rgroup===" << cit->first << std::endl;
for (RGroupColumn::const_iterator rit = cit->second.begin();
rit != cit->second.end(); ++rit) {
ss << MolToSmiles(*(*rit)) << std::endl;
}
}
TEST_ASSERT(ss.str() == "Rgroup===Core\nOc1ccc([*:2])cc1[*:1]\nOc1ccc([*:2])cc1[*:1]\nOc1ccc([*:2])cc1[*:1]\nOc1ccc([*:2])cc1[*:1]\nOc1ccc([*:2])cc1[*:1]\nRgroup===R1\n[H][*:1]\nF[*:1]\nF[*:1]\nF[*:1]\nCl[*:1]\nRgroup===R2\n[H][*:2]\n[H][*:2]\n[H][*:2]\n[H]N([H])[*:2]\n[H][*:2]\n");
TEST_ASSERT(ss.str() ==
"Rgroup===Core\nOc1ccc([*:2])cc1[*:1]\nOc1ccc([*:2])cc1[*:1]"
"\nOc1ccc([*:2])cc1[*:1]\nOc1ccc([*:2])cc1[*:1]\nOc1ccc([*:2])"
"cc1[*:1]\nRgroup===R1\n[H][*:1]\nF[*:1]\nF[*:1]\nF[*:1]\nCl[*:1]"
"\nRgroup===R2\n[H][*:2]\n[H][*:2]\n[H][*:2]\n[H]N([H])[*:2]\n[H]"
"[*:2]\n");
}
int main() {
RDLog::InitLogs();
@@ -437,7 +443,7 @@ int main() {
testRemoveHs();
testGitHubIssue1705();
BOOST_LOG(rdInfoLog)
<< "********************************************************\n";
return 0;