#include <DCLV.h>
Definition at line 29 of file DCLV.h.
◆ DoubleCubicLatticeVolume()
RDKit::Descriptors::DoubleCubicLatticeVolume::DoubleCubicLatticeVolume |
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const ROMol & | mol, |
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bool | isProtein = true, |
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bool | includeLigand = false, |
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double | probeRadius = 1.4, |
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int | depth = 2, |
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int | dotDensity = 0 ) |
- Parameters
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mol | input molecule or protein |
isProtein | flag to identify input as protein vs unbound ligand (default=true, Protein as input) NOTE that the results for isProtein=false are currently not correct |
includeLigand | flag to trigger inclusion of bound ligand in surface area and volume calculations where molecule is a protein [default false] |
probeRadius | radius of the sphere representing the probe solvent atom |
depth | controls the number of dots per atom |
dotDensity | controls density of dots per atom |
◆ getCompactness()
double RDKit::Descriptors::DoubleCubicLatticeVolume::getCompactness |
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inline |
- Returns
- Compactness of the protein
Definition at line 74 of file DCLV.h.
◆ getPackingDensity()
double RDKit::Descriptors::DoubleCubicLatticeVolume::getPackingDensity |
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- Returns
- Packing Density of the protein
Definition at line 79 of file DCLV.h.
◆ getSurfaceArea()
double RDKit::Descriptors::DoubleCubicLatticeVolume::getSurfaceArea |
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Class for calculation of the Shrake and Rupley surface area and volume using the Double Cubic Lattice Method.
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.
- Returns
- Solvent Accessible Surface Area
Definition at line 60 of file DCLV.h.
◆ getVDWVolume()
double RDKit::Descriptors::DoubleCubicLatticeVolume::getVDWVolume |
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- Returns
- van der Waals Volume
Definition at line 70 of file DCLV.h.
◆ getVolume()
double RDKit::Descriptors::DoubleCubicLatticeVolume::getVolume |
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- Returns
- Volume bound by probe sphere
Definition at line 65 of file DCLV.h.
The documentation for this class was generated from the following file: