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- Pass variable in which AEV is to be stored as reference - Added edge case handling in which no atoms lie within the cutoff radius of each other
… the atom along + and - x, y and axes and finding derivative by first principle
- Added tests for ANI Convenience functions - Added python wrappers and python tests for the convenience functions
Added if condition to build Eigen Serializer only if eigen is present
Changed weights to use portable archives
Added CMake instructions to fetch the weights from supporting repository Added condition in CMake to not build ANI and EigenSerializer when using windows
Made displacement a constant in numeric differentiation Added use of std::unique_ptr in ForceFieldHelpers convenience functions
…nto CookbookEntry
Corrected docstring for a python wrapper
* Fixes rdkit#3365 * update expected inchi results Note that this actually increases the number of failures with one of the tests. That's because I believe the expected InChIs to be wrong and these new results to be correct.
greglandrum
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Aug 27, 2020
CMakeLists.txt
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| if(NOT WIN32) | ||
| target_compile_definitions(rdkit_base INTERFACE "-DRDK_HAS_EIGEN3" "-DRDK_BUILD_ANI") | ||
| target_link_libraries(rdkit_base INTERFACE Eigen3::Eigen) | ||
| set(ANIParamsDir "${CMAKE_CURRENT_SOURCE_DIR}/Code/ForceField/ANI/Params") |
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Can we move the part of this that deals with downloading and extracting the parameters to Code/ForceField/ANI/CMakeLists.txt?
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Where should I move it to?
Changed CMakeLists.txt to pull weights to Data/ANIParams Changed Cookbook entry to fix code rendering
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This PR represents the final changes for integrating ANI into rdkit including the ANI ForceField forward pass and backward pass using numerical differentiation along with the corresponding python wrappers and ForceFieldHelpers function.
The corresponding Cookbook entry has also been made in
Docs/Book/Cookbook.rstfrom lines 1819 to 1881.All ANI components are built as separate libraries in CMake and weights for the model are pulled from a different repository during the build. This code passes all CI builds.
ANI builds for windows have been disabled which can be seen in
CMakeLists.txtfrom lines 384 to 412.