fdock_cpu is a molecular docking code predecessor of AutoDock-GPU.
This project now uses CMake. Build out-of-source with Clang (16 or later):
cmake -S . -B build -DCMAKE_BUILD_TYPE=Release -DCMAKE_C_COMPILER=clang -DCMAKE_CXX_COMPILER=clang++ -DCMAKE_EXPORT_COMPILE_COMMANDS=ON
cmake --build build -j
The resulting binary is build/fdock_cpu.
The former make run target is replaced by a simple wrapper script. It assumes the binary exists at build/fdock_cpu.
./run.sh
Defaults inside run.sh:
- Grid file:
input_data/1hvr_vegl.maps.fld - Ligand file:
input_data/1hvrl.pdbqt - NEV:
2500 - NRUN:
1 - Graph dumps:
0
To remove artifacts produced by runs:
rm -f fdock_cpu initpop.txt seeds.txt docking.dlg docking.xml
To clean the CMake build directory:
rm -rf build/