Mychem  0.9.3
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modification_wrapper.cpp File Reference
#include "modification_wrapper.h"
#include <mychem/config.h>
#include <mychem/dlhandler.h>
#include <openbabel/mol.h>
#include <openbabel/obconversion.h>
#include <sstream>
Include dependency graph for modification_wrapper.cpp:

Functions

char * ob_add_hydrogens (const char *molecule)
 
char * ob_remove_hydrogens (const char *molecule)
 
char * ob_strip_salts (const char *molecule)
 

Detailed Description

Mychem Modification Wrapper.

This file is part of the Mychem software. It contains functions related to molecule modifications.

Author
Jerome Pansanel jerom.nosp@m.e.pa.nosp@m.nsane.nosp@m.l@ip.nosp@m.hc.cn.nosp@m.rs.f.nosp@m.r
Aurelie De Luca aurel.nosp@m.iede.nosp@m.luca@.nosp@m.gmai.nosp@m.l.com

Function Documentation

char* ob_add_hydrogens ( const char *  molecule)

Adds the hydrogen atoms of a molecule.

Parameters
moleculeThe molecule where to add hydrogens.
Returns
The modified molecule.

References LibHandler::isLoaded().

char* ob_remove_hydrogens ( const char *  molecule)

Removes the hydrogen atoms of a molecule.

Parameters
moleculeThe molecule where to remove hydrogens.
Returns
The modified molecule.

References LibHandler::isLoaded().

char* ob_strip_salts ( const char *  molecule)

Removes all atoms except for the larger contiguous fragment.

Parameters
moleculeThe molecule where to remove the salts.
Returns
The cleaned molecule.

References LibHandler::isLoaded().