/shape-it

Updated version of Silicos-it's shape-based alignment tool

Primary LanguageC++MIT LicenseMIT

shape-it-ob3

Description

Code for shapeit-it with openbabel3

INSTALL

  • following example is basic way.
git clone https://github.com/iwatobipen/shape-it-ob3.git
cd shape-it-ob3
mkdir biuild
cd build
cmake -DCMAKE_INSTALL_PREFIX=<where you want to insatall> ..
make
make install
  • for If you would like to use rdkit for shape-it please set BUILD_RDKIT_SUPPORT=ON. Also set BUID_PYTON_SUPPORT to ON, you can call shape-it as a library.
cd shape-it-ob3
mkdir build
cd build
cmake -DCMAKE_INSTALL_PREFIX=<where you want to install> -DBUILD_RDKIT_SUPPORT=ON -DBUILD_PYTHON_SUPPORT=ON ..
make
make install
  • TIPS
  • If make command failed, you shoud try to set RDKIT_INCLUDE_DIR, Boost_INCLUDE_DIR option.

cmake -DCMAKE_INSTALL_PREFIX=/home/iwatobipen/src/shape-it-ob3 -DRDKIT_INCLUDE_DIR=/home/iwatobipen/miniconda3/envs/chemoinfo/include/rdkit -DBUILD_RDKIT_SUPPORT=ON -DBUILD_PYTHON_SUPPORT=ON -DBoost_INCLUDE_DIR=/home/iwatobipen/miniconda3/envs/chemoinfo/pkgs/libboost-1.73.0-hf484d3e_11/include ..
make
make install

Original code