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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: 1,682 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 | # External dependencies CMakeLists.txt
cmake_minimum_required(VERSION 3.18)
# AutoDock Suite
# Note: Download from https://autodock.scripps.edu/wp-content/uploads/sites/56/2021/10/autodocksuite-4.2.6-src.tar.gz
set(AUTODOCK_SOURCE_DIR ${CMAKE_CURRENT_SOURCE_DIR}/autodock-4.2.6)
if(EXISTS ${AUTODOCK_SOURCE_DIR})
message(STATUS "Found AutoDock source: ${AUTODOCK_SOURCE_DIR}")
# Build AutoDock components
# This would include actual AutoDock compilation instructions
else()
message(WARNING "AutoDock source not found. Please download and extract to external/autodock-4.2.6")
endif()
# CUDPP
# Note: Clone from https://github.com/cudpp/cudpp
set(CUDPP_SOURCE_DIR ${CMAKE_CURRENT_SOURCE_DIR}/cudpp)
if(EXISTS ${CUDPP_SOURCE_DIR})
message(STATUS "Found CUDPP source: ${CUDPP_SOURCE_DIR}")
add_subdirectory(cudpp EXCLUDE_FROM_ALL)
else()
message(WARNING "CUDPP source not found. Please clone to external/cudpp")
endif()
# BOINC
# Note: Clone from https://github.com/BOINC/boinc
set(BOINC_SOURCE_DIR ${CMAKE_CURRENT_SOURCE_DIR}/boinc)
if(EXISTS ${BOINC_SOURCE_DIR})
message(STATUS "Found BOINC source: ${BOINC_SOURCE_DIR}")
# Include BOINC libraries
include_directories(${BOINC_SOURCE_DIR}/lib)
include_directories(${BOINC_SOURCE_DIR}/api)
else()
message(WARNING "BOINC source not found. Please clone to external/boinc")
endif()
# Create interface library for external dependencies
add_library(external_deps INTERFACE)
target_include_directories(external_deps INTERFACE
${AUTODOCK_SOURCE_DIR}
${CUDPP_SOURCE_DIR}/include
${BOINC_SOURCE_DIR}/lib
${BOINC_SOURCE_DIR}/api
)
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