Hi Jason,
I believe the problem here is that if you are building outside CMake the
WIN32 preprocessor macro is not defined (_WIN32 is). So, when ROMol.h is
parsed, the ROMol class definition includes a "private" directive that
should not be there, hence the error. To fix the issue, you need to add
to your cl command line a /DWIN32.
As a side note, I am not sure you really want to do:
RDKit::ROMol mol = *(RDKit::SmilesToMol(smi));
std::string res = RDKit::MolToSmiles(mol);
In fact, this makes a copy of the molecule that the pointer returned by
SmilesToMol() points to, while leaking the memory pointed to.
If you are not interested in making a copy of the returned molecule, you
should probably rather do:
RDKit::RWMol *mol = RDKit::SmilesToMol(smi);
std::string res = RDKit::MolToSmiles(*mol);
delete mol;
If you actually meant to make a copy, you'd better do:
RDKit::RWMol *mol = RDKit::SmilesToMol(smi);
RDKit::ROMol molCopy(*mol);
delete mol;
std::string res = RDKit::MolToSmiles(molCopy);
Cheers,
p.
On 11/01/2018 02:33, Jason Biggs wrote:
I'm trying to use the rdkit as a library in another project, and am
having trouble getting it to build on windows. I can get the code to
compile on mac and linux, but it fails for windows, both 32-big and
64-bit varieties. I don't know how specific this is to the rdkit, but
I have zero experience compiling with visual studio (and very little
C++ coding background) and I am very confused here. The following is
just a toy example showing the minimum necessary for me to get the
error. I get the same error using the full code.
If I create a test class using this code, I can compile it just fine
in windows:
#include <GraphMol/GraphMol.h>
#include <GraphMol/SmilesParse/SmilesParse.h>
#include <GraphMol/SmilesParse/SmilesWrite.h>
classtestClass{
testClass();
~testClass();
std::string testFunc() {
std::string smi = "CCC";
RDKit::ROMol mol = *(RDKit::SmilesToMol(smi));
std::string res = RDKit::MolToSmiles(mol);
returnres;
};
};
testClass::testClass() {
}
testClass::~testClass() {
}
But if I move the definition of the testFunc() function outside of the
class declaration (which is the normal case, where the definitions are
in separate files), like this
#include <GraphMol/GraphMol.h>
#include <GraphMol/SmilesParse/SmilesParse.h>
#include <GraphMol/SmilesParse/SmilesWrite.h>
classtestClass{
testClass();
~testClass();
std::string testFunc();
};
testClass::testClass() {
}
testClass::~testClass() {
}
std::string testClass::testFunc() {
std::string smi = "CCC";
RDKit::ROMol mol = *(RDKit::SmilesToMol(smi));
std::string res = RDKit::MolToSmiles(mol);
returnres;
};
then I get the following linker errors:
error LNK2019: unresolved external symbol "private: virtual void
__thiscall RDKit::ROMol::destroy(void)" (?destroy@ROMol@RDKit@@EAEXXZ)
referenced in function "public: virtual __thiscall
RDKit::ROMol::~ROMol(void)" (??1ROMol@RDKit@@UAE@XZ)
failing.obj : error LNK2019: unresolved external symbol "private: void
__thiscall RDKit::ROMol::initFromOther(class RDKit::ROMol const
&,bool,int)" (?initFromOther@ROMol@RDKit@@AAEXABV12@_NH@Z) referenced
in function "public: __thiscall RDKit::ROMol::ROMol(class RDKit::ROMol
const &,bool,int)" (??0ROMol@RDKit@@QAE@ABV01@_NH@Z)
C:\Users\IEUser\Documents\rdkitlink_windows_compile_issue\Working-ie11win7-3268-3284-12\RDKitLink.dll
: fatal error LNK1120: 2 unresolved externals
I can't understand why moving the definition of testFunc() causes this
error.
Any help would be most appreciated. Clearly I can use the workaround
of making all definitions for testClass in the header file, but I
would rather not do that.
Thank you,
Jason
------------------------------------------------------------------------------
Check out the vibrant tech community on one of the world's most
engaging tech sites, Slashdot.org! http://sdm.link/slashdot
_______________________________________________
Rdkit-discuss mailing list
[email protected]
https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
------------------------------------------------------------------------------
Check out the vibrant tech community on one of the world's most
engaging tech sites, Slashdot.org! http://sdm.link/slashdot
_______________________________________________
Rdkit-discuss mailing list
[email protected]
https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
