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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
| # 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 | |
| ) | |