#include "ReadMDLMol.h"
#include "Molecule.h"
#include "Atom.h"
Go to the source code of this file.
Functions | |
int | read_mdl_header (FILE *infile, int *natoms, int *nbonds) |
int | write_mdl_atom (FILE *outfile, const mdl_atom &atom) |
int | read_mdl_atom (FILE *infile, mdl_atom *atom) |
int | read_mdl_bond (FILE *infile, mdl_bond *bond) |
int | write_mdl_bond (FILE *infile, const mdl_bond &bond) |
int | write_mdl_trailer (FILE *outfile) |
int | molecule_mdl (Molecule *mol, const char *molfile) |
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Definition at line 149 of file ReadMDLMol.C. References mdl_bond::bond_from, mdl_bond::bond_to, mdl_atom::charge, FALSE, mdl_atom::mass_difference, read_mdl_atom, read_mdl_bond, read_mdl_header, mdl_atom::symbol, TRUE, mdl_atom::x, mdl_atom::y, and mdl_atom::z. |
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Definition at line 71 of file ReadMDLMol.C. References mdl_atom::charge, mdl_atom::hcount, mdl_atom::mass_difference, mdl_atom::stereo_care_box, mdl_atom::stereo_parity, mdl_atom::symbol, mdl_atom::valence, mdl_atom::x, mdl_atom::y, and mdl_atom::z. |
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Definition at line 107 of file ReadMDLMol.C. References mdl_bond::bond_from, mdl_bond::bond_stereo, mdl_bond::bond_to, and mdl_bond::bond_type. |
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Definition at line 33 of file ReadMDLMol.C. |
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Definition at line 57 of file ReadMDLMol.C. References mdl_atom::charge, mdl_atom::hcount, mdl_atom::mass_difference, mdl_atom::stereo_care_box, mdl_atom::stereo_parity, mdl_atom::symbol, mdl_atom::valence, mdl_atom::x, mdl_atom::y, and mdl_atom::z. |
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Definition at line 133 of file ReadMDLMol.C. References mdl_bond::bond_from, mdl_bond::bond_stereo, mdl_bond::bond_to, and mdl_bond::bond_type. |
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Definition at line 142 of file ReadMDLMol.C. |