Dear Paolo,
regarding test 13, would you mind trying to change line 1400 in
/home/m212767/RDKit/Code/ForceField/UFF/testUFFForceField.cpp from [...]
and tell me what the return value of
MolTransforms::getDihedralDeg(mol-getConformer(), 1, 3, 6, 8) actually is?
The return value is -9 (is it a
Hello,
I'm still struggling with the Cygwin build. gdb shows that the
segfault in FMCS (test 66) is caused by:
#0 0x67d0115a in
RDKit::MCSProgressCallbackTimeout(RDKit::MCSProgressData const,
RDKit::MCSParameters const, void*) () from
C:\cygwin\home\path\RDKit\lib\cygFMCS-1.dll
What could it be?
Yes, it is definitely a rounding error, I will just have to make that check
slightly more tolerant. For the time being, you may safely consider that test
as passed.
Cheers,
p.
On 18 Mar 2015, at 11:10, Michal Krompiec michal.kromp...@gmail.com wrote:
Dear Paolo,
regarding test 13, would
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