rdkit_cpp

build find_mcs

• build find_mcs with following command.

$ cd mcs_search
$ mkdir build
$ cd build
$ cmake ..
$ make find_mcs

• after compling the code, find_mcs will be generated.

how to use find_mcs

• type following command

#$ find_mcs <your sdf>
$ find_mcs cdk2.sdf
# or add threshold
#$ find_mcs <your_sdf> <threshold:float>
$ find_mcs cdk2.sdf 0.7