MTK++ Latest version: 0.2.0

Molecule Directory Reference
Directory dependency graph for mtkpp/src/Molecule/:
mtkpp/src/Molecule/

Files

file  angle.h [code]
 

Container for angle information.


file  atom.cpp
 

Container for atom information.


file  atom.h [code]
 

Container for atom information.


file  atomType.cpp
 

Container of atom types.


file  atomType.h [code]
 

Container of atom types.


file  atomTyper.cpp
 

Atom Types molecules.


file  atomTyper.h [code]
 

Atom Types molecules.


file  bond.h [code]
 

Container for bond information.


file  collection.cpp
 

Container for molecules.


file  collection.h [code]
 

Container for molecules.


file  complex.cpp
 

Determine the receptor, solvent and ligands.


file  complex.h [code]
 

Container for a receptor and ligand.


file  conformer.cpp
 

Rotatable bond based conformer class.


file  conformer.h [code]
 

Rotatable bond based conformer class.


file  connections.cpp
 

Assigns connectivity.


file  connections.h [code]
 

Assigns connectivity.


file  element.cpp
 

Container for element information.


file  element.h [code]
 

Container for element information.


file  fingerPrint.cpp
 

Generates very simple molecular fingerprints.


file  fingerPrint.h [code]
 

Generates very simple molecular fingerprints.


file  functionalize.cpp
 

Breaks a molecule into its functional group.


file  functionalize.h [code]
 

Breaks a molecule into its functional group.


file  hybridize.cpp
 

Determines hybridizations of atoms in a molecule.


file  hybridize.h [code]
 

Determines hybridizations of atoms in a molecule.


file  hydrophobize.cpp
 

Determines the hydrophobic groups in a molecule.


file  hydrophobize.h [code]
 

Determines the hydrophobic groups in a molecule.


file  improper.h [code]
 

Container for improper information.


file  ligProtonate.cpp
 

Protonates small molecule.


file  ligProtonate.h [code]
 

Protonates small molecule.


file  metalCenter.cpp
 

Container for metaloprotein information.


file  metalCenter.h [code]
 

Container for metaloprotein information.


file  molecule.cpp
 

Container for submolecules, bonds, angles, torsions, and impropers.


file  molecule.h [code]
 

Container for submolecules, bonds, angles, torsions, and impropers.


file  parameters.cpp
 

Container for parameter information.


file  parameters.h [code]
 

Container for parameter information.


file  pharmacophore.cpp
 

Determines the Maximum Common Pharmacophore (MCP) between two molecules.


file  pharmacophore.h [code]
 

Determines the Maximum Common Pharmacophore (MCP) between two molecules.


file  proProtonate.cpp
 

Protonates proteins.


file  proProtonate.h [code]
 

Protonates proteins.


file  protonate.cpp
 

Protonates a molecule.


file  protonate.h [code]
 

Protonates a molecule.


file  ring.cpp
 

Determines rings in a molecule.


file  ring.h [code]
 

Determines rings in a molecule.


file  selection.cpp
 

Allows for the selection of certain parts of the collection.


file  selection.h [code]
 

Allows for the selection of certain parts of the collection.


file  seqAlign.cpp
 

Sequence Alignment.


file  seqAlign.h [code]
 

Sequence Alignment.


file  stdFrag.cpp
 

Container for standard atoms, bonds, angles, torsions and impropers.


file  stdFrag.h [code]
 

Container for standard atoms, bonds, angles, torsions and impropers.


file  stdGroup.cpp
 

Container for standard fragments.


file  stdGroup.h [code]
 

Container for standard fragments.


file  stdLibrary.cpp
 

Container for standard groups.


file  stdLibrary.h [code]
 

Container for standard groups.


file  submolecule.cpp
 

Container for atoms and bonds.


file  submolecule.h [code]
 

Container for atoms and bonds.


file  superimpose.cpp
 

Superimposes molecules.


file  superimpose.h [code]
 

Superimposes molecules.


file  torsion.h [code]
 

Container for Torsion info.


file  utility.h [code]
 

Contains string functions.


file  version.h [code]
 

Version information.


file  watProtonate.cpp
 

Protonates water molecule.


file  watProtonate.h [code]
 

Protonates water molecule.


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