MTK++ Latest version: 0.2.0

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

Files

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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