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Cookbook entry #6
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e13a736
Merge branch 'master' of https://github.com/rdkit/rdkit into ANI-Forw…
manangoel99 c59ace3
- Removed unnecessary array type casts to make AEV generation faster
manangoel99 2445d20
Implemented numeric differentiation of predicted energy by perturbing…
manangoel99 7b8ff9b
Changed documentation according to changes made
manangoel99 d50c163
- Added ANI Convenience functions
manangoel99 f3eb840
Merge branch 'ANI-Integration-Check' into ANI-NumericDifferentiation
manangoel99 0276497
Fixed error caused during merge conflict resolution
manangoel99 2f6ac7d
Minor edit in ANI ForceFieldHelper Test
manangoel99 5dbd514
Added cmake flag to build ANI components only when explicitly specified
manangoel99 b003e94
ANI Default build turned on
manangoel99 7fe8731
GraphMol Depedency added to ANI Descriptors
manangoel99 fcf75d6
Added ForceField dependency to ANIForceField Library
manangoel99 f50a35f
Added boost portable binary archive
manangoel99 578c605
Removed ANI weights from the repo
manangoel99 735c5fb
Merge Conflict Fix
manangoel99 e7de5e7
Fixed CMake to not generate ANI related functions on windows
manangoel99 cf80d5c
Added ANI Params folder to .gitignore
manangoel99 3998399
Added cookbook entry on how to use ANI convenience functions in python
manangoel99 d3cd327
Minor error fix in cookbook
manangoel99 080739b
Minor error fix in cookbook
manangoel99 003e93d
Added target compile definitions
manangoel99 7bd3acf
Merge branch 'ANI-CMakeFix' of https://github.com/manangoel99/rdkit i…
manangoel99 2bbf6e5
Minor error fix in cookbook
manangoel99 56f2623
Added python tests for ANI ForceFieldHelpers convenience functions
manangoel99 ca0256a
Merge branch 'master' of https://github.com/rdkit/rdkit into Cookbook…
manangoel99 91f7218
Updated entry number in cookbook
manangoel99 fdc5ffe
Merge branch 'ANI-Integration-Check' into CookbookEntry
manangoel99 c1f462f
Removed ANI Params stored by default so that they can be pulled from …
manangoel99 98b6812
Updated code to correct clang format
manangoel99 c259a81
Fix #3365 (#3366)
greglandrum f487861
Changed code to load weights from Data
manangoel99 4dd8f2e
Merge branch 'master' of https://github.com/rdkit/rdkit into Cookbook…
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Original file line number | Diff line number | Diff line change |
---|---|---|
@@ -1,7 +1,7 @@ | ||
if(RDK_HAS_EIGEN) | ||
if(RDK_BUILD_ANI) | ||
rdkit_catch_test(ANIForceFieldCatchTest ANIForceField_catch.cpp catch_main.cpp | ||
LINK_LIBRARIES | ||
DistGeomHelpers ForceFieldHelpers | ||
FileParsers MolTransforms SmilesParse | ||
SubstructMatch MolAlign ANIDescriptors ANIForceField) | ||
endif(RDK_HAS_EIGEN) | ||
endif(RDK_BUILD_ANI) |
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Original file line number | Diff line number | Diff line change |
---|---|---|
@@ -1,6 +1,13 @@ | ||
remove_definitions(-DRDKIT_FORCEFIELD_BUILD) | ||
if(RDK_BUILD_ANI) | ||
rdkit_python_extension(rdForceField ForceField.cpp | ||
DEST ForceField | ||
LINK_LIBRARIES ForceFieldHelpers ANIForceField) | ||
LINK_LIBRARIES ForceFieldHelpers ANIForceField ANIForceFieldHelpers) | ||
add_pytest(pyForceFieldANI ${CMAKE_CURRENT_SOURCE_DIR}/testANI.py) | ||
else() | ||
rdkit_python_extension(rdForceField ForceField.cpp | ||
DEST ForceField | ||
LINK_LIBRARIES ForceFieldHelpers) | ||
endif(RDK_BUILD_ANI) | ||
add_pytest(pyForceFieldConstraints ${CMAKE_CURRENT_SOURCE_DIR}/testConstraints.py) | ||
add_pytest(pyForceFieldANI ${CMAKE_CURRENT_SOURCE_DIR}/testANI.py) |
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