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Add Double Cubic Lattice Volume (DCLV). (rdkit#7234)
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* Add Double Cubic Lattice Volume (DCLV).

Method to compute the solvent accessible surface area and volume, van der Waals volume, compactness and packing density of a protein. Implemented from:  Frank Eisenhaber, Philip Lijnzaad, Patrick Argos, Chris Sander and Michael Scharf, "The Double Cubic Lattice Method: Efficient Approaches to Numerical Integration of Surface Area and Volume and to Dot Surface Contouring of Molecular Assemblies", Journal of Computational Chemistry, Vol. 16, No. 3, pp. 273-284, 1995.

* refactor

* DCLV is no longer a configuration option

* add to the docs

* standalone test has been removed

* reduce use of pointers as args

* DCLV to catch_tests

* update python wrapper

* add copyright statements

---------

Co-authored-by: greg landrum <greg.landrum@gmail.com>
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RPirie96 and greglandrum authored Mar 20, 2024
1 parent f543172 commit 58023dd
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Showing 9 changed files with 3,110 additions and 13 deletions.
2 changes: 2 additions & 0 deletions Code/GraphMol/Descriptors/CMakeLists.txt
Original file line number Diff line number Diff line change
Expand Up @@ -13,6 +13,7 @@ rdkit_library(Descriptors
AUTOCORR2D.cpp Data3Ddescriptors.cpp MolData3Ddescriptors.cpp
USRDescriptor.cpp AtomFeat.cpp
OxidationNumbers.cpp
DCLV.cpp
${DESC3D_SOURCES}
LINK_LIBRARIES PartialCharges SmilesParse FileParsers Subgraphs SubstructMatch MolTransforms GraphMol
EigenSolvers RDGeneral)
Expand All @@ -27,6 +28,7 @@ rdkit_headers(Crippen.h BCUT.h Lipinski.h
AUTOCORR2D.h Data3Ddescriptors.h MolData3Ddescriptors.h
USRDescriptor.h AtomFeat.h
OxidationNumbers.h
DCLV.h
${DESC3D_HDRS}
DEST GraphMol/Descriptors)

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