5#ifndef BALL_FORMAT_MOLFILE_H
6#define BALL_FORMAT_MOLFILE_H
8#ifndef BALL_FORMAT_GENERICMOLFILE_H
12#ifndef BALL_MATHS_VECTOR3_H
static const String bond_format_
The format of an entry of the bond block.
virtual ~MOLFile()
Destructor.
MOLFile(const String &filename, File::OpenMode open_mode=std::ios::in)
void writeCountsLine_(const CountsStruct &counts)
Write the Counts line.
virtual bool write(const Molecule &molecule)
virtual Molecule * read()
bool readBondLine_(BondStruct &bond)
Read a line from the bond block.
bool readAtomLine_(AtomStruct &atom)
Read a line from the atom block.
bool readCountsLine_(CountsStruct &counts)
Read the Counts line of a MOL file.
virtual bool read(System &system)
void writeBondLine_(const BondStruct &bond)
Write a line of the bond block.
void writeAtomLine_(const AtomStruct &atom)
Write a line of the atom block.
static const String counts_format_
The format of the counts line.
Molecule * readCTAB_(std::vector< Atom * > &atom_map)
static const String atom_format_
The format of an entry of the atom block.
virtual bool write(const System &system)
static const String BOND_REACTING_CENTER_STATUS
static const String BOND_TOPOLOGY
static const String ATOM_HYDROGEN_COUNT
static const String ATOM_MASS_DIFFERENCE
static const String ATOM_STEREO_CARE_BOX
static const String ATOM_H0_DESIGNATOR
static const String ATOM_REACTION_COMPONENT_NUMBER
static const String BOND_STEREO
static const String ATOM_INVERSION_RETENTION
static const String ATOM_VALENCE
static const String ATOM_REACTION_COMPONENT_TYPE
static const String ATOM_EXACT_CHANGE
Size number_of_atom_lists
Size number_of_stext_entries
Size number_of_intermediates
Size number_of_reaction_components
Position reaction_component_number
Position reaction_component_type
Position inversion_retention
Position reacting_center_status
std::ios::openmode OpenMode