Hi
A while ago I had a project which needed PMI descriptors (specifically NPR1
and NPR2) which were not available in the main branch of RDKit at the time.
At the time I used the fork by 'hahnda6' which provided the
calcPMIDescriptors() function, and this worked well. Now that PMI
descriptors are
Hi Chris,
I can help a bit with the first point - I am currently 'porting' the
getting started in Python bit of the documentation to c++. There's a long
way to go, but if you go to my fork of RDKit at
https://github.com/DavidACosgrove and check out the GetStartedC++ branch,
you can at least use
Hi David
Thanks for the rapid reply! Looks like a very useful document for people
getting started with the RDKit C++ API.
As you suspected, I'm slightly beyond that stage having been an RDKit user
for a number of years. My queries are specifically to do with using the PMI
functionality; most
Hi Chris,
The RDKit should automatically build with the new descriptors enabled if
eigen3 can be found when cmake is run. When you run cmake you should see a
message if/when the build is disabled.
If you want to call the functions, the best documentation available is the
standard C++ API
I think the relevant issue is that if you are using an existing build, we don't
yet have the capability for you to know what was built and what was not. I.e.
You need to add the compiler flag to indicate that the 3D stuff was actually
built.
I had a PR to fix this a while ago that was
Hi Brian & Greg
Many thanks for the replies. I built RDKit with Descriptors3D enabled
without any problems, it was working out how to tell the compiler to
process my source code using the new functions which was troublesome. It
would be very helpful if the need for the -DRDK_BUILD_DESCRIPTORS3D
A more straightforward solution to this one, and what I probably should
have done in the first place, would be to not include the conditional
compilation directives in the PMI.h header file. It should be fine to have
the declarations in the header even if there is no corresponding
definition, and
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