Ric
703fe5a225
Remove boost::foreach from public headers ( #3820 )
...
* remove include from headers
* update implementation files
* completely remove BOOST_FOREACH (#7 )
* convert those changes to use auto
* get rid of all usage of BOOST_FOREACH
Co-authored-by: Greg Landrum <greg.landrum@gmail.com >
2021-02-17 14:15:48 +01:00
Greg Landrum
d41752d558
run clang-tidy with readability-braces-around-statements ( #2899 )
...
* run clang-tidy with readability-braces-around-statements
clang-format the results
clean up all the parts that clang-tidy-8 broke
* fix problem on windows
2020-01-25 14:19:32 +01:00
Paolo Tosco
d714f5128f
Fixes #2839 ( #2840 )
...
* - fixes #2839
* clang format
2019-12-11 16:22:53 +01:00
Greg Landrum
4d14a819e6
Fixes #2245 ( #2250 )
...
* not yet done
* update docs, python tests, and the release notes
* updates in response to review
2019-01-31 00:03:39 -05:00
Ric
91008ff11d
Address compile warnings & trivial improvements ( #2097 )
...
* Address compile warnings & trivial improvements
* revert unwanted initializers; use RDUNUSED_PARAM for unused params
* revert fix in testRDFcustom; marked with 'TO DO' comment
2018-10-12 06:39:32 -04:00
Paolo Tosco
f7c888844d
moved test.h from RDBoost to RDGeneral for consistency with export.h ( #2074 )
2018-10-11 17:35:23 -04:00
Dan N
8bed437c5f
Addresses several minor warning messages during the build ( #1935 )
...
* Address minor compilation warning messages
Addresses trivial compilation warning messages:
[ 11%] Building CXX object Code/GraphMol/CMakeFiles/GraphMol.dir/AddHs.cpp.o
rdkit/Code/GraphMol/AddHs.cpp:497:9: warning: unused variable 'dblBond' [-Wunused-variable]
Bond *dblBond = nullptr;
^
1 warning generated.
[ 11%] Building CXX object Code/GraphMol/CMakeFiles/GraphMol.dir/Chirality.cpp.o
rdkit/Code/GraphMol/Chirality.cpp:1738:62: warning: unused parameter 'mol' [-Wunused-parameter]
bool isBondCandidateForStereo(const Bond *bond, const ROMol &mol) {
^
1 warning generated.
[ 44%] Building CXX object Code/GraphMol/CMakeFiles/graphmolMolOpsTest.dir/molopstest.cpp.o
rdkit/Code/GraphMol/molopstest.cpp:4694:12: warning: unused variable 'nm' [-Wunused-variable]
ROMol *nm = MolOps::renumberAtoms(*m, nVect);
^
rdkit/Code/GraphMol/molopstest.cpp:6941:16: warning: unused variable 'm' [-Wunused-variable]
RWMol *m = SmilesToMol(smiles);
^
2 warnings generated.
[ 42%] Building CXX object Code/GraphMol/CMakeFiles/graphmoltestPicklerGlobalSetting.dir/testPicklerGlobalSettings.cpp.o
rdkit/Code/GraphMol/testPicklerGlobalSettings.cpp:257:14: warning: unused parameter 'argc' [-Wunused-parameter]
int main(int argc, char *argv[]) {
^
rdkit/Code/GraphMol/testPicklerGlobalSettings.cpp:257:26: warning: unused parameter 'argv' [-Wunused-parameter]
int main(int argc, char *argv[]) {
^
2 warnings generated.
[ 55%] Building CXX object Code/GraphMol/FilterCatalog/CMakeFiles/FilterCatalog.dir/FunctionalGroupHierarchy.cpp.o
rdkit/Code/GraphMol/FilterCatalog/FunctionalGroupHierarchy.cpp:176:20: warning: unused variable 'NUM_FUNCS' [-Wunused-const-variable]
const unsigned int NUM_FUNCS =
^
1 warning generated.
[ 84%] Building CXX object Code/GraphMol/StructChecker/CMakeFiles/StructChecker.dir/ReCharge.cpp.o
rdkit/Code/GraphMol/StructChecker/ReCharge.cpp:405:17: warning: unused variable 'atom' [-Wunused-variable]
const Atom &atom = *Mol.getAtomWithIdx(i);
^
1 warning generated.
[ 84%] Building CXX object Code/GraphMol/StructChecker/CMakeFiles/StructChecker.dir/Tautomer.cpp.o
rdkit/Code/GraphMol/StructChecker/Tautomer.cpp:61:12: warning: comparison of integers of different signs: 'int' and 'unsigned int' [-Wsign-compare]
if (-1 == ti || -1 == tj) continue;
~~ ^ ~~
rdkit/Code/GraphMol/StructChecker/Tautomer.cpp:61:24: warning: comparison of integers of different signs: 'int' and 'unsigned int' [-Wsign-compare]
if (-1 == ti || -1 == tj) continue;
~~ ^ ~~
2 warnings generated.
[ 88%] Building CXX object Code/GraphMol/RGroupDecomposition/CMakeFiles/testRGroupDecomp.dir/testRGroupDecomp.cpp.o
rdkit/Code/GraphMol/RGroupDecomposition/testRGroupDecomp.cpp:428:9: warning: unused variable 'res' [-Wunused-variable]
int res = decomp.add(*mol);
^
1 warning generated.
[ 96%] Building CXX object Code/SimDivPickers/CMakeFiles/testSimDivPickers.dir/testPickers.cpp.o
rdkit/Code/SimDivPickers/testPickers.cpp:19:10: warning: using integer absolute value function 'abs' when argument is of floating point type [-Wabsolute-value]
return abs((double)i - (double)j);
^
rdkit/Code/SimDivPickers/testPickers.cpp:19:10: note: use function 'std::abs' instead
return abs((double)i - (double)j);
^~~
std::abs
1 warning generated.
* Close open file handles during build set-up
Under Python3, the update_pains.py file generated warning
messages like:
== Done updating pains files
/Code/GraphMol/FilterCatalog/update_pains.py:140: ResourceWarning:
unclosed file <_io.TextIOWrapper
name='/Code/GraphMol/FilterCatalog/../../../Data/Pains/wehi_pains.csv'
mode='r' encoding='UTF-8'>
for smiles, name in csv.reader(open(PAINS_CSV)):
/Code/GraphMol/FilterCatalog/update_pains.py:169: ResourceWarning:
unclosed file <_io.TextIOWrapper
name='/Code/GraphMol/FilterCatalog/pains_a.in' mode='r'
encoding='UTF-8'>
t = open(filename).read()
/Code/GraphMol/FilterCatalog/update_pains.py:169: ResourceWarning:
unclosed file <_io.TextIOWrapper
name='/Code/GraphMol/FilterCatalog/pains_b.in' mode='r'
encoding='UTF-8'>
t = open(filename).read()
/Code/GraphMol/FilterCatalog/update_pains.py:169: ResourceWarning:
unclosed file <_io.TextIOWrapper
name='/Code/GraphMol/FilterCatalog/pains_c.in' mode='r'
encoding='UTF-8'>
t = open(filename).read()
2018-06-26 13:57:22 -07:00
Paolo Tosco
c08ea49bda
- enable building DLLs on Windows ( #1861 )
...
* - enable building DLLs on Windows
* - export.h and test.h are now auto-generated by CMake
2018-05-16 08:42:41 +02:00
Greg Landrum
85488fb3ae
fixes #1421 ( #1422 )
...
* fixes #1421
* change suggested in review
2017-07-02 10:24:26 +02:00
