install

# 85.2 /home/dddc/zzy/software/obabel
wget https://github.com/openbabel/openbabel/archive/refs/tags/openbabel-3-1-1.tar.gz


tar zxf openbabel-3-1-1.tar.gz   # (this creates openbabel-3-1-1)
mkdir build


cd build
cmake ../openbabel-openbabel-3-1-1




### DCMAKE_BUILD_TYPE=Release 注意，不要写成Debug!!!
### 20240411 装成了Debug ，有空重装
cmake ../openbabel-openbabel-3-1-1 -DCMAKE_INSTALL_PREFIX=/home/dddc/zzy/software/obabel/openbabel-openbabel-3-1-1/install -DCMAKE_BUILD_TYPE=Release


make


make -j4    # parallel build across 4 processors


make install

usage

计算重原子数

obabel frag_4.2_C2H5NO2.pdb -otxt --title "" --append atoms -d
num=`obabel frag_4.2_C2H5NO2.pdb -otxt --title "" --append atoms -d`
# --title "" 不输出标题，-d 忽略氢原子
# 案例：samuel 合作课题 cut-mol 20240409 cut_dock_0409.sh 中通过该命令直接得到一个数值（HAC），这个可以可以传入shell变量,从而计算配体效率（docking score/HAC)
# 85.2 /home/dddc/zzy/people/samuel/0409-LE