[rDock-list-def] rdkit installation issues

[Mandar K. <man...@gm...>]

Hello Everyone,

I am trying to install rDOCK on Ubuntu 20.04 (rDock_2013.1_src.tar.gz). All
the dependencies are installed.
However, after the *"make *Linux*-g++-64" *command, I am getting the
following error:

../import/simplex/src/NMSearch.cxx:391:13: note:   ‘std::istream’ {aka
‘std::basic_istream<char>’} is not derived from ‘const std::multiset<_Key,
_Compare, _Alloc>’
  391 |    if(fp == NULL) {
      |             ^~~~
make[2]: *** [Makefile.linux-g++-64-release-lib:555:
linux-g++-64/release/obj/RbtGPChromosome.o] Error 1
make[2]: *** Waiting for unfinished jobs....
make[2]: *** [Makefile.linux-g++-64-release-lib:552:
linux-g++-64/release/obj/NMSearch.o] Error 1
make[2]: *** [Makefile.linux-g++-64-release-lib:561:
linux-g++-64/release/obj/RbtGPFFCrossDock.o] Error 1
make[2]: *** [Makefile.linux-g++-64-release-lib:558:
linux-g++-64/release/obj/RbtGPFFCHK1.o] Error 1
make[2]: Leaving directory
'/home/mandar/softwares/rDOCK/rDock_2013.1_src/build'
make[1]: *** [Makefile:95: rdock-lib] Error 2
make[1]: Leaving directory
'/home/mandar/softwares/rDOCK/rDock_2013.1_src/build'
make: *** [makefile:73: linux-g++-64] Error 2

I am not sure about the origin of this error. Any suggestions would be
appreciated.

Also, as an alternative, I installed rDOCK with bioconda conda channel. The
executables are available in the bin/ folder. But, when tried with 1sj0 of
the validation set, I got a segmentation fault.

Command line arguments:
-r 1sj0_rdock.prm
-was
/home/mandar/anaconda3/envs/docking-rdock/bin/rbcavity: line 7: 224720
Segmentation fault      (core dumped) "$RBT_ROOT/bin/$PROGNAME" "$@"

The variables in the rbcavity script are pointed to the correct file
location, so again I am not sure what is causing the error.

Do I need to modify tmake.conf before installation?

It will be helpful to receive suggestions or pointers if I am missing
something here.

Thanks in advance,
Mandar Kulkarni