MTK++ Latest version: 0.2.0

Functions
hybrid.cpp File Reference

Determines the hybridizations of a molecule in a pdb file. More...

#include "Utils/printHeader.h"
#include "Molecule/collection.h"
#include "Molecule/molecule.h"
#include "Molecule/element.h"
#include "Molecule/connections.h"
#include "Utils/vector3d.h"
#include "Utils/constants.h"
#include "Parsers/elementParser.h"
#include "Parsers/pdbParser.h"
#include "Parsers/molParser.h"
#include "Parsers/mol2Parser.h"
#include "Parsers/commLineOptions.h"
#include "Log/errorHandler.h"
#include <iostream>
#include <stdlib.h>
#include <stdio.h>
#include <vector>
#include <map>
#include <algorithm>
Include dependency graph for hybrid.cpp:

Functions

int main (int argc, char **argv)
 Determines hybridizations, bond orders, and formal charges of a small molecule pdb file.

Detailed Description

Determines the hybridizations of a molecule in a pdb file.

Author:
Martin B. Peters
Date:
2010/04/22 22:19:54
Revision:
1.8

----------------------------------------------------------------------------

MTK++ - C++ package of modeling libraries.

Copyright (C) 2005-2006 (see AUTHORS file for a list of contributors)

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Function Documentation

int main ( int  argc,
char **  argv 
)

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