Mychem  0.9.3
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property_wrapper.h File Reference
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Functions

double getMolWeight (const char *molecule)
 
double getExactMass (const char *molecule)
 
long long int getAtomCount (const char *molecule)
 
long long int getHeavyAtomCount (const char *molecule)
 
long long int getBondCount (const char *molecule)
 
long long int getRotableBondCount (const char *molecule)
 
long long int getTotalCharge (const char *molecule)
 
char * getFormula (const char *molecule)
 
long long int getAcceptors (const char *molecule)
 
long long int getDonors (const char *molecule)
 
double getPSA (const char *molecule)
 
double getMR (const char *molecule)
 
double getLogP (const char *molecule)
 
long long int is2D (const char *molecule)
 
long long int is3D (const char *molecule)
 
long long int isChiral (const char *molecule)
 
long long int getRingCount (const char *molecule)
 

Detailed Description

Wrapper for the Mychem property module.

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

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
Bjoern Gruening bjoer.nosp@m.n@gr.nosp@m.uenin.nosp@m.gs.e.nosp@m.u

Function Documentation

double getMolWeight ( const char *  molecule)

Calculates the molecular weight of a molecule.

Parameters
moleculeThe molecule used for the calculation.
Returns
The molecular weight.

References LibHandler::isLoaded().

double getExactMass ( const char *  molecule)

Calculates the exact mass of a molecule.

Parameters
moleculeThe molecule used for the calculation.
Returns
The exact mass.

References LibHandler::isLoaded().

long long int getAtomCount ( const char *  molecule)

Returns the number of atoms in a molecule.

Parameters
moleculeThe molecule used for the calculation.
Returns
The number of atoms.

References LibHandler::isLoaded().

long long int getHeavyAtomCount ( const char *  molecule)

Returns the number of heavy atoms in a molecule.

Parameters
moleculeThe molecule used for the calculation.
Returns
The number of heavy atoms.

References LibHandler::isLoaded().

long long int getBondCount ( const char *  molecule)

Returns the number of bonds in a molecule.

Parameters
moleculeThe molecule used for the calculation.
Returns
The number of bonds.

References LibHandler::isLoaded().

long long int getRotableBondCount ( const char *  molecule)

Returns the number of rotable bonds in a molecule.

Parameters
moleculeThe molecule used for the calculation.
Returns
The number of rotable bonds.

References LibHandler::isLoaded().

long long int getTotalCharge ( const char *  molecule)

Returns the total charge of a molecule.

Parameters
moleculeThe molecule used for the calculation.
Returns
The total charge.

References LibHandler::isLoaded().

char* getFormula ( const char *  molecule)

Returns the formula of a molecule.

Parameters
moleculeThe molecule used for the calculation.
Returns
The formula.

References LibHandler::isLoaded().

long long int getAcceptors ( const char *  molecule)

Returns the number of hydrogen bond acceptors.

Parameters
moleculeThe molecule used for the calculation.
Returns
The number of hydrogen bond acceptors.

References LibHandler::isLoaded().

long long int getDonors ( const char *  molecule)

Returns the number of hydrogen bond donors.

Parameters
moleculeThe molecule used for the calculation.
Returns
The number of hydrogen bond donors.

References LibHandler::isLoaded().

double getPSA ( const char *  molecule)

Predicts the TPSA (Topological Polar Surface Area) of a molecule.

Parameters
moleculeThe molecule used for the calculation.
Returns
The topological polar surface area.

References LibHandler::isLoaded().

double getMR ( const char *  molecule)

Predicts the MR (Molar Refractivity) of a molecule.

Parameters
moleculeThe molecule used for the calculation.
Returns
The molar refractivity.

References LibHandler::isLoaded().

double getLogP ( const char *  molecule)

Predicts the LogP of a molecule.

Parameters
moleculeThe molecule used for the calculation.
Returns
The LogP.

References LibHandler::isLoaded().

long long int is2D ( const char *  molecule)

Checks if a molecule has 2D coordinates.

Parameters
moleculeThe molecule used for the calculation.
Returns
1 if the molecule has 2D coordinates.

References LibHandler::isLoaded().

long long int is3D ( const char *  molecule)

Checks if a molecule has 3D coordinates.

Parameters
moleculeThe molecule used for the calculation.
Returns
1 if the molecule has 3D coordinates.

References LibHandler::isLoaded().

long long int isChiral ( const char *  molecule)

Checks if a molecule is chiral.

Parameters
moleculeThe molecule used for the calculation.
Returns
1 if the molecule is chiral.

References LibHandler::isLoaded().

long long int getRingCount ( const char *  molecule)

Returns the number of rings in a molecule.

Parameters
moleculeThe molecule used for the calculation.
Returns
The number of rings (SSSR).

References LibHandler::isLoaded().