Hi James
Thanks for your patience here. I will invest the time in trying to get
automated builds happening on this Windows side so that this stops
happening.
I just pushed some changes that should clear up the MolHash-related build
problems. I had forgotten that that bit of code still needed to be tested
on Windows. I haven't tested building the cartridge on Windows (I'm not set
up to do that), but the python wrappers definitely do build for me now with
both RDK_BUILD_THREADSAFE_SSS and RDK_TEST_MULTITHREADED set to ON. I don't
think it should make a difference, but just in case: I am doing this using
boost 1.56.
Best,
-greg
On Mon, Apr 13, 2015 at 11:30 AM, James Davidson j.david...@vernalis.com
wrote:
Here’s an update:
Tried building rev5211, but saw similar linking errors (to do with Boost
threading libraries). The most recent build that I have successfully
managed without the errors is rev5016.
It occurred to me that a couple of my cmake options relate to threading
(RDK_BUILD_THREADSAFE=ON; RDK_TEST_MULTITHREADED=ON) – and perhaps other
people (Greg, Paolo) with successful Windows builds had these set OFF
(default)(?). Indeed, if I set both of these to OFF, I can successfully
build rev5211, and all of the tests pass.
So this is good – but I still don’t understand what has changed (in
relation to Boost threading) that means that later versions don’t build…
Threading aside, I was now feeling pretty confident that I would be ok to
build the latest revision (rev5611). Unfortunately this was not the case –
I initially hit a problem with MolHash.cpp, which I thought was down to
MSVC being stupid about snprintf() (line 265). After a little
stack-overflowing, I thought changing this to _snprintf() would solve the
problem – which it appears to (at least MolHash.cpp now compiles), but then
I get a couple of further errors down-stream (probably related to the
change I made?):
Error 1 error LNK2019: unresolved external symbol class
std::basic_stringchar,struct std::char_traitschar,class
std::allocatorchar __cdecl RDKit::Descriptors::calcMolFormula(class
RDKit::ROMol const ,bool,bool) (?calcMolFormula@Descriptors@RDKit@
@YA?AV?$basic_string@DU?$char_traits@D@std@@V?$allocator@D@2@@std@
@AEBVROMol@2@_N1@Z) referenced in function void __cdecl
RDKit::MolHash::generateMoleculeHashSet(class RDKit::ROMol const ,struct
RDKit::MolHash::HashSet ,class std::vectorunsigned int,class
std::allocatorunsigned int const *,class std::vectorunsigned int,class
std::allocatorunsigned int const *) (?generateMoleculeHashSet@MolHash
@RDKit@@YAXAEBVROMol@2@AEAUHashSet@12@PEBV?$vector@IV?$allocator@I@std@
@@std@@2@Z)
C:\RDKit\build\Code\GraphMol\MolHash\Wrap\MolHash.lib(MolHash.obj)
rdMolHash
Error 2 error LNK1120: 1 unresolved externals
C:\RDKit\build\rdkit\Chem\Release\rdMolHash.pyd rdMolHash
So I guess it would still be good to understand the threading issue (or at
least for someone else to be able to reproduce it); and perhaps the
observed MolHash issue is an easier one to sort(?)
Kind regards
James
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