Visualization namespace.
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Classes |
| class | Atom |
| | The Atom class represents an atom to be used with the Molecule class. More...
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| class | Bond |
| | The Bond class represents a bond to be used with the Molecule class. More...
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| class | AtomInfo |
| | Encapsulates information regarding an atom type. More...
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| class | Molecule |
| | The Molecule class is used to manage and render 3D molecular structures. More...
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| class | RingExtractor |
| | The RingExtractor class traverses a molecule's graph and detects various types of cycles, mainly used for aromatic ring detection. More...
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Enumerations |
| enum | EBondType {
BT_None,
BT_Single,
BT_Double,
BT_Triple,
BT_Aromatic,
BT_Amide,
BT_Dummy,
BT_Unknown
} |
| | Bond types. More...
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| enum | EAtomType {
AT_Hydrogen,
AT_Helium,
AT_Lithium,
AT_Beryllium,
AT_Boron,
AT_Carbon,
AT_Nitrogen,
AT_Oxygen,
AT_Fluorine,
AT_Neon,
AT_Sodium,
AT_Magnesium,
AT_Aluminium,
AT_Silicon,
AT_Phosphorus,
AT_Sulfur,
AT_Chlorine,
AT_Argon,
AT_Potassium,
AT_Calcium,
AT_Scandium,
AT_Titanium,
AT_Vanadium,
AT_Chromium,
AT_Manganese,
AT_Iron,
AT_Cobalt,
AT_Nickel,
AT_Copper,
AT_Zinc,
AT_Gallium,
AT_Germanium,
AT_Arsenic,
AT_Selenium,
AT_Bromine,
AT_Krypton,
AT_Rubidium,
AT_Strontium,
AT_Yttrium,
AT_Zirconium,
AT_Niobium,
AT_Molybdenum,
AT_Technetium,
AT_Ruthenium,
AT_Rhodium,
AT_Palladium,
AT_Silver,
AT_Cadmium,
AT_Indium,
AT_Tin,
AT_Antimony,
AT_Tellurium,
AT_Iodine,
AT_Xenon,
AT_Caesium,
AT_Barium,
AT_Lanthanum,
AT_Cerium,
AT_Praseodymium,
AT_Neodymium,
AT_Promethium,
AT_Samarium,
AT_Europium,
AT_Gadolinium,
AT_Terbium,
AT_Dysprosium,
AT_Holmium,
AT_Erbium,
AT_Thulium,
AT_Ytterbium,
AT_Lutetium,
AT_Hafnium,
AT_Tantalum,
AT_Tungsten,
AT_Rhenium,
AT_Osmium,
AT_Iridium,
AT_Platinum,
AT_Gold,
AT_Mercury,
AT_Thallium,
AT_Lead,
AT_Bismuth,
AT_Polonium,
AT_Astatine,
AT_Radon,
AT_Francium,
AT_Radium,
AT_Actinium,
AT_Thorium,
AT_Protactinium,
AT_Uranium,
AT_Neptunium,
AT_Plutonium,
AT_Americium,
AT_Curium,
AT_Berkelium,
AT_Californium,
AT_Einsteinium,
AT_Fermium,
AT_Mendelevium,
AT_Nobelium,
AT_Lawrencium,
AT_Rutherfordium,
AT_Dubnium,
AT_Seaborgium,
AT_Bohrium,
AT_Hassium,
AT_Meitnerium,
AT_Darmstadtium,
AT_Roentgenium,
AT_Ununbium,
AT_Ununtrium,
AT_Ununquadium,
AT_Ununpentium,
AT_Ununhexium,
AT_Ununseptium,
AT_Ununoctium,
AT_Unknown,
AT_Count
} |
| | Element types. More...
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| enum | EMoleculeStyle { MS_AtomsOnly,
MS_BallAndStick,
MS_Sticks,
MS_Wireframe
} |
| | Defines the main molecule styles. More...
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Functions |
| const AtomInfo & | atomInfo (EAtomType type) |
| | Returns an AtomInfo representing the properties of the given atom type.
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| EAtomType | atomType (const char *type) |
| | Translates a string containing atom type name, atom symbol or a Sybyl type into an EAtomType.
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| bool | loadMOL2 (const vl::String &path, std::vector< vl::ref< Molecule > > &structures) |
| | Loads a Tripos MOL2 file.
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| bool | loadMOL2 (vl::VirtualFile *vfile, std::vector< vl::ref< Molecule > > &structures) |
| | Loads a Tripos MOL2 file.
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Visualization namespace.