Other
Docking@Home
English
molecular-docking
drug-discovery
distributed-computing
autodock
boinc
chemistry
biology
agent
computational-chemistry
bioinformatics
gpu-acceleration
distributed-network
decentralized
Instructions to use OpenPeerAI/DockingAtHOME with libraries, inference providers, notebooks, and local apps. Follow these links to get started.
- Libraries
- Docking@Home
How to use OpenPeerAI/DockingAtHOME with Docking@Home:
# No code snippets available yet for this library. # To use this model, check the repository files and the library's documentation. # Want to help? PRs adding snippets are welcome at: # https://github.com/huggingface/huggingface.js
- Notebooks
- Google Colab
- Kaggle
File size: 1,411 Bytes
35aaa09 | 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 | # Source CMakeLists.txt
cmake_minimum_required(VERSION 3.18)
# BOINC integration library
add_library(docking_boinc SHARED
boinc/boinc_wrapper.cpp
)
target_link_libraries(docking_boinc
PRIVATE external_deps
PUBLIC ${CMAKE_THREAD_LIBS_INIT}
)
target_include_directories(docking_boinc
PUBLIC ${CMAKE_SOURCE_DIR}/include
)
# AutoDock GPU library
if(BUILD_WITH_CUDA)
add_library(docking_autodock SHARED
autodock/autodock_gpu.cu
)
target_link_libraries(docking_autodock
PRIVATE external_deps
PUBLIC ${CUDA_LIBRARIES}
)
target_include_directories(docking_autodock
PUBLIC ${CMAKE_SOURCE_DIR}/include
PUBLIC ${CUDA_INCLUDE_DIRS}
)
set_target_properties(docking_autodock PROPERTIES
CUDA_SEPARABLE_COMPILATION ON
CUDA_RESOLVE_DEVICE_SYMBOLS ON
)
endif()
# Main application
add_executable(docking_at_home
main.cpp
)
target_link_libraries(docking_at_home
PRIVATE docking_boinc
PRIVATE docking_autodock
)
# Python bindings
add_subdirectory(python)
# Installation
install(TARGETS docking_at_home docking_boinc
RUNTIME DESTINATION bin
LIBRARY DESTINATION lib
ARCHIVE DESTINATION lib
)
if(BUILD_WITH_CUDA)
install(TARGETS docking_autodock
LIBRARY DESTINATION lib
ARCHIVE DESTINATION lib
)
endif()
|