pub_soft/rdkit
3
0
Fork 0
mirror of https://github.com/rdkit/rdkit.git synced 2026-06-04 21:54:27 +08:00
Code Issues Packages Projects Releases Wiki Activity
8,436 Commits 44 Branches 202 Tags
db025bd6b0b366abbf653600a4ca2730764e61d8
Commit Graph

11 Commits

Author SHA1 Message Date
Ricardo Rodriguez
7b7a8a4e17 Refactor iostreams includes (#8846) 
* refactor iostreams includes

* restore ostream to MonomerInfo.cpp
 2025-10-08 16:08:01 +02:00
Greg Landrum
ebd7dad122 Switch a bunch of C++ tests to use catch2 (#8625) 2025-07-18 11:50:38 +02:00
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