Mychem  0.9.3
 All Classes Files Functions Variables Macros
Functions
conversion_wrapper.h File Reference
#include <mychem/structures.h>
Include dependency graph for conversion_wrapper.h:
This graph shows which files directly or indirectly include this file:

Go to the source code of this file.

Functions

char * conversion (const char *molecule, const char *in_type, const char *out_type)
 
char * V3000conversion (const char *V3000)
 
char * conversionV3000 (const char *molecule)
 
char * CMLconversion (const char *cml)
 
char * conversionCML (const char *molecule)
 
char * conversionFPT (const char *molecule, const char *type)
 
char * conversionCAN (const char *molecule)
 
char * serializeMolecule (const char *molecule)
 

Detailed Description

Wrapper for the Mychem conversion module.

This file is part of the Mychem software. It contains function declarations related to chemical file conversion.

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* conversion ( const char *  molecule,
const char *  in_type,
const char *  out_type 
)

Converts a file format to an other.

Parameters
moleculeThe molecule to convert.
in_typeInput format.
out_typeOutput format.
Returns
converted molecule

References LibHandler::isLoaded().

char* V3000conversion ( const char *  V3000)

Converts a V3000 molecule to the default molecule type.

Parameters
V3000The V3000 molecule to convert.
Returns
converted molecule.

References LibHandler::isLoaded().

char* conversionV3000 ( const char *  molecule)

Converts a molecule to a V3000 molfile.

Parameters
moleculeThe molecule to convert.
Returns
V3000 molecule.

References LibHandler::isLoaded().

char* CMLconversion ( const char *  cml)

Converts a cml molecule to the default molecule type.

Parameters
cmlThe cml molecule to convert.
Returns
the converted cml.

References LibHandler::isLoaded().

char* conversionCML ( const char *  molecule)

Converts a molecule to a cml molecule.

Parameters
moleculeThe cml molecule to convert.
Returns
the converted molecule.

References LibHandler::isLoaded().

char* conversionFPT ( const char *  molecule,
const char *  type 
)

Converts a molecule to a fingerprint.

Parameters
moleculeThe molecule to convert.
typeThe type of fingerprint (FP2, FP3 or FP4).
Returns
The fingerprint.

References LibHandler::isLoaded().

char* conversionCAN ( const char *  molecule)

Converts a molecule to a canonical SMILES.

Parameters
moleculeThe molecule to convert.
Returns
the canonical SMILES.

References LibHandler::isLoaded().

char* serializeMolecule ( const char *  molecule)

Converts a molecule to a 1D serialized OBMol object.

Parameters
moleculeThe molecule to convert.
Returns
the serialized OBMol object.

References LibHandler::isLoaded(), and serializeOBMol().