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ReadMDLMol.h File Reference

#include <stdio.h>

Go to the source code of this file.

Compounds

struct  mdl_atom
struct  mdl_bond

Typedefs

typedef mdl_atom mdl_atom_struct
typedef mdl_bond mdl_bond_struct

Functions

int read_mdl_header (FILE *infile, int *natoms, int *nbonds)
int read_mdl_atom (FILE *infile, mdl_atom *atom)
int write_mdl_atom (FILE *outfile, const mdl_atom &atom)
int read_mdl_bond (FILE *infile, mdl_bond *bond)
int write_mdl_bond (FILE *outfile, const mdl_bond &bond)
int write_mdl_trailer (FILE *outfile)


Typedef Documentation

typedef struct mdl_atom mdl_atom_struct
 

typedef struct mdl_bond mdl_bond_struct
 


Function Documentation

int read_mdl_atom FILE *    infile,
mdl_atom   atom
 

Definition at line 71 of file ReadMDLMol.C.

Referenced by molecule_mdl.

int read_mdl_bond FILE *    infile,
mdl_bond   bond
 

Definition at line 107 of file ReadMDLMol.C.

Referenced by molecule_mdl.

int read_mdl_header FILE *    infile,
int *    natoms,
int *    nbonds
 

Definition at line 33 of file ReadMDLMol.C.

Referenced by molecule_mdl.

int write_mdl_atom FILE *    outfile,
const mdl_atom   atom
 

Definition at line 57 of file ReadMDLMol.C.

References mdl_bond::bond_from, mdl_bond::bond_stereo, mdl_bond::bond_to, and mdl_bond::bond_type.

int write_mdl_bond FILE *    outfile,
const mdl_bond   bond
 

Definition at line 133 of file ReadMDLMol.C.

int write_mdl_trailer FILE *    outfile
 

Definition at line 142 of file ReadMDLMol.C.


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