Hi,
By default the new fingerprint generators do "count simulation": adding
extra bits to a bit vector fingerprint in order to get bit-vector
similarities that are more similar to count-vector similarities.
You can turn this off by passing the useCountSimulation=False argument to
Hi all,
Quick question on truncated fingerprints, any help is really appreciated.
I think I've missed a trick on how the new fingerprint generator works. I
thought the below should produce equivalent fingerprints but they are
totally different. Has the implementation changed, or maybe I'm
Hi Jasmin,
that looks like a conda bug - I don't get that error message. I'd try a
simple
conda install zlib
Also, I suggest that we deal with this off-list to reduce mailing list
traffic.
Cheers,
p.
On 07/09/19 15:58, Jasmin wrote:
Hi Paolo,
thank you for your help! I'm getting
Hi Paolo,
thank you for your help! I'm getting closer :D
Now I get the error:
"
-- Could NOT find ZLIB (missing: ZLIB_LIBRARY) (found version "1.2.11")
-- coordgen include dir set as
/home/User/programs/rdkit/External/CoordGen
-- coordgen libraries set as 'coordgen_LIBRARIES-NOTFOUND'
--
Hi Jasmin,
after you have activated your environment it should be sufficient to run
the command
conda install boost
and then build the RDKit as you were doing previously. cmake should now
pick the conda Boost instead of system Boost.
Cheers,
p.
On 07/09/19 12:14, Jasmin wrote:
Hi
Hi Paolo,
yes, you're right. This is probably a stupid question but how do I built
within the anaconda environment?
Given that 'my_env' is a environment I built with "conda create --name
my_env", I thought I can just run "conda activate my_env" but this does
not seem to change anything.
Hi Jasmin,
as it looks like you are attempting to build RDKit in a conda
environment, you should be building against the Boost version supplied
by conda, while this line
Boost include path: /usr/include
shows that cmake has picked up the system-installed Boost from
libboost-all-dev.This
Hello!
My Problem still persists.
I am trying to build from source right now. Now I am having problems
with the boost-libraries.
The output says:
"
CMake Warning at /usr/share/cmake-3.10/Modules/FindBoost.cmake:1626
(message):
No header defined for python3; skipping header check
"
and
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