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ChemicalData["Caffeine"];
Manipulate[
Block[{},ChemicalData[mol,opt]],{{First,"Benz","First part of the name"},InputField[#,String]&},{{mol,"Caffeine","Molecule"},ChemicalData[StringJoin[First,"*"]],PopupMenu},{{opt,"MoleculePlot","Function"},{"Name","StandardName","AlternateNames","AlternateStandardNames","IUPACName","FormulaDisplay","HillFormulaDisplay","StructureDiagram","MoleculePlot","ColorStructureDiagram","ElementTypes","AtomPositions","VertexCoordinates","VertexTypes","BeilsteinNumber","BoilingPoint","CriticalPressure","CriticalTemperature","Density","LowPressureBoilingPoint","MeltingPoint","MolarVolume","MolecularWeight","VaporDensity","VaporizationHeat","VaporPressure""Viscosity"}},SaveDefinitions->True
]

Részletesebben

data=ChemicalData[]

Length[data]

ChemicalData["Caffeine","ColorStructureDiagram"]

ChemicalData["Caffeine","MoleculePlot"]

ChemicalData["Caffeine","HillFormulaDisplay"]

ChemicalData["Caffeine","IUPACName"]

ChemicalData["Caffeine","AdjacencyMatrix"]//MatrixForm

ChemicalData["Caffeine","VertexCoordinates"]

ChemicalData["Caffeine","VertexTypes"]

Manipulate[
Block[{dir},
dir=SetDirectory["FileName"/.NotebookInformation[EvaluationNotebook[]]/.FrontEnd`FileName[d_List,nam_,___]:>ToFileName[d]];
Quiet[
Column[{pdb,
Import[pdb,"Rendering"->render]}]]]
,{{pdb,"PDB\caffeine.pdb"},FileNameSetter[#]&},
{{render,"Wireframe"},{"BallAndStick", "Structure",  "Spacefilling", "Wireframe"}},
SaveDefinitions->True]

Import a large PDB file from the RCSB Protein Data Bank website:

Import["http://www.rcsb.org/pdb/download/downloadFile.do?fileFormat=pdb&compression=NO&structureId=1tf6","PDB",ImageSize-> Medium]

Get the title of this PDB file:

Import["http://www.rcsb.org/pdb/download/downloadFile.do?fileFormat=pdb&compression=NO&structureId=1tf6",{"PDB","Title"}]

Import the labels for each chain in the above molecule:

Import["http://www.rcsb.org/pdb/download/downloadFile.do?fileFormat=pdb&compression=NO&structureId=1tf6",{"PDB","ResidueChainLabels"}]

Show the Import elements available in a sample file:

Import["ExampleData/1PPT.pdb", "Elements"]

Get the name of the organism referenced in this file:

Import["ExampleData/1PPT.pdb", {{"Organism", "DepositionDate"}}]

Import the bibliographic reference from this file:

Import["ExampleData/1PPT.pdb", "References"]

Import the residue sequence:

Import["ExampleData/1PPT.pdb", "Residues"]

This gives the same sequence as a string of single-character abbreviations:

Import["ExampleData/1PPT.pdb","Sequence"]

Get structural information about this molecule:

Import["ExampleData/1PPT.pdb", "SecondaryStructure"]

Show the protein backbone in a stylized form:

Import["ExampleData/1PPT.pdb"]

Show the same protein, using standard colors for each residue:

Import["ExampleData/1PPT.pdb",ColorFunction->"Residue"]

This imports the sample file as a ball-and-stick graphic:

Import["ExampleData/1PPT.pdb", "Rendering" -> "BallAndStick"]

Show the same protein as a wireframe model:

Import["ExampleData/1PPT.pdb", "Rendering" -> "Wireframe"]

Import residue data:

Import["ExampleData/1PPT.pdb", {{"ResidueAtoms","ResidueRoles"}}]

This imports the sample file, rendering atoms as space-filling spheres:

Import["ExampleData/1PPT.pdb",  "Rendering" -> "Spacefilling"]

Import a DNA model:

Import["ExampleData/100d.pdb"]

Import RNA and DNA sequences from this file:

Import["ExampleData/100d.pdb","Sequence"]

Import["ExampleData/100d.pdb","Residues"]

Read all data from a PDB file, and export it back to PDB:

data = Import["ExampleData/1PPT.pdb", "Rules"];

Export["model.pdb",data]

Import a simple 3D model from a MOL file and export it to PDB:

data = Import["ExampleData/aspirin.mol", {{"VertexCoordinates","VertexTypes"}}]

Export["aspirin.pdb", List /@ data, {{"AdditionalCoordinates","AdditionalAtoms"}} ]

Import the resulting PDB file as 3D graphics:

Import["aspirin.pdb"]