MTK++ Latest version: 0.2.0

tools Directory Reference
Directory dependency graph for mtkpp/tools/:


file  capActiveSite.cpp

Caps active site using a cutoff with NME/ACE residues.

file  frcmod2xml.cpp

Convert AMBER frcmod file to MTK++ xml parameter file.

file  func.cpp

Determines the functional groups in ligands.

file  hybrid.cpp

Determines the hybridizations of a molecule in a pdb file.

file  MCPB.cpp

Developes Metal Cluster Force Field Parameters.

file  mmE.cpp

Determines the MM energy of a pdb file.

file  MTKppConstants.cpp

Program for printing the definitions and constants used in MTK++.

file  pdbSearcher.cpp

Search a local copy of the pdb for info, assuming that all file are *.Z.

file  prep2xml.cpp

Convert AMBER prep file to MTK++ xml library.

file  protonator.cpp

Protonates mol/sdf/pdb files.

file  sequenceAligner.cpp

Aligns two sequences.

file  stats.cpp

Simple stats program.

file  stdLib2Sdf.cpp

Converts an xml library file into a sd file.

file  superimposer.cpp

Superimpose functions.

file  tester.cpp

A source file used for testing new code.

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