Wolfram化學Wolfram 語言
的核心部分
分子和化學模擬與分析。
針對學生、工程師和研究人員—使用内建或公開可用資料緊密整合的專業函數，對分子結構、化學反應等進行視覺化、分析和模擬。
官能基
輕鬆定義常見官能基的模式或使用預先存在的 SMARTS 模式。直觀地突顯官能基，搜尋任意模式並執行子結構替換。通常用於預測化學行為和定義化學合成。
化學遇到偏微分方程
使用偏微分方程建模來確定化學反應器的尺寸、求解反應方程或模擬複雜幾何形狀中的質量傳遞。分析催化劑失活、計算氣體吸收、執行循環伏安法、模擬溶質離心等，以了解工業化學設備。
資料交換
通過直接輸入化學資料和輸出您的結果以便立即簡報或展示來改善工作流程。使用範圍廣泛的分子格式包括 XYZ、SDF 和 CML。通過 API 或 Python 或 Julia 等外部軟體系統與外部服務交換資料。
Wolfram 化學文檔
Wolfram 化學 是 Wolfram 語言 的部分匯集。完整的系統包含 6,000 多個內建函數，涵蓋所有計算領域 — 都經過精心整合，因此可以完美地將工作結合完成。
完整範圍和文件
Guide
Guide
GuideMolecule ▪ Atom ▪ Bond ▪ ChemicalReaction ▪ ReactionBalance ▪ StereochemistryElements ▪ FindMoleculeSubstructure ▪ ChemicalFormula ▪ MoleculePattern ▪ ReactionBalanceQ ▪ MoleculeContainsQ ▪ MoleculeFreeQ ▪ MoleculeMatchQ ▪ MoleculeSubstructureCount ▪ MoleculeModify ▪ MoleculeValue ▪ MoleculePlot3D ▪ AtomLabels ▪ BondLabels ▪ MoleculeGraph ▪ ConnectedMoleculeComponents ▪ MoleculeProperty ▪ AtomList ▪ BondList ▪ BondCount ▪ AtomCount ▪ BondQ ▪ FindIsomers ▪ MoleculeDraw ▪ MoleculeRecognize ▪ MoleculeName ▪ MoleculeAlign ▪ MoleculeMaximumCommonSubstructure ▪ "MOL" ▪ "MOL2" ▪ "SDF" ▪ "XYZ" ▪ "Cube" ▪ "PDB" ▪ "FASTA" ▪ "FASTQ" ▪ "SMILES" ▪ "Chemical" ▪ "Element" ▪ MassTransportPDEComponent ▪ MassConcentrationCondition ▪ MassFluxValue ▪ MassImpermeableBoundaryValue ▪ MassOutflowValue ▪ MassSymmetryValue ▪ MassTransferValue ▪ GenomeLookup ▪ Dendrogram ▪ ClusterClassify ▪ TreePlot ▪ SystemModel ▪ SystemModelSimulate ▪ SystemModelPlot ▪ LinearModelFit ▪ DistributionFitTest ▪ LogitModelFit ▪ EventData ▪ SurvivalModelFit ▪ CoxModelFit ▪ Classify ▪ Predict ▪ AnomalyDetection ▪ AnatomyPlot3D ▪ AnatomyStyling ▪ AnatomySkinStyle ▪ HumanGrowthData ▪ FetalGrowthData ▪ MortalityData ▪ NetModel ▪ String ▪ BioSequenceQ ▪ BioSequenceComplement ▪ BioSequenceReverseComplement ▪ BioSequenceTranscribe ▪ BioSequenceTranslate ▪ BioSequenceBackTranslateList ▪ BioSequenceInstances ▪ RandomInstance ▪ BioSequencePlot ▪ SequenceAlignment ▪ Diff ▪ SmithWatermanSimilarity ▪ NeedlemanWunschSimilarity ▪ EditDistance ▪ DamerauLevenshteinDistance ▪ HammingDistance ▪ SimilarityRules ▪ LongestCommonSequence ▪ LongestCommonSequencePositions ▪ LongestCommonSubsequence ▪ LongestCommonSubsequencePositions ▪ Subsequences ▪ StringLength ▪ StringPart ▪ StringTake ▪ StringDrop ▪ StringInsert ▪ StringReverse ▪ StringRotateLeft ▪ StringRotateRight ▪ StringPadLeft ▪ StringPadRight ▪ StringPartition ▪ StringJoin ▪ StringSplit ▪ StringPosition ▪ StringCases ▪ StringCount ▪ StringContainsQ ▪ StringFreeQ ▪ StringMatchQ ▪ StringStartsQ ▪ StringEndsQ ▪ StringReplace ▪ StringReplacePart ▪ StringRepeat ▪ StringDelete ▪ BioSequenceModify ▪ Algebraics ▪ Complexes ▪ Integers ▪ Rationals ▪ Reals ▪ RegionQ ▪ LogicalExpand ▪ NotElement ▪ RegionMember ▪ Element ▪ Simplify ▪ MemberQ ▪ IntegerQ ▪ Assumptions ▪ Condition ▪ PatternTest ▪ Equal ▪ Less ▪ Divisible ▪ CoprimeQ ▪ Booleans ▪ Primes ▪ Exists ▪ ForAll ▪ Distributed ▪ GeometricScene ▪ Cube ▪ Scaled ▪ Dynamic ▪ VertexTextureCoordinates ▪ Texture ▪ VertexColors ▪ Hexahedron ▪ Cuboid ▪ Dodecahedron ▪ Icosahedron ▪ Octahedron ▪ Tetrahedron ▪ Polyhedron ▪ PolyhedronData ▪ CanonicalizePolyhedron ▪ TimeConstraint ▪ Weights ▪ ImageAlign ▪ CanonicalName ▪ CommonName ▪ ServiceConnect ▪ TextRecognize ▪ ImageIdentify ▪ GroupBy ▪ ConnectedGraphQ ▪ AnnotationRules ▪ CoordinatesToolOptions ▪ DirectedEdges ▪ Rule ▪ DirectedEdge ▪ EdgeLabels ▪ EdgeLabelStyle ▪ EdgeShapeFunction ▪ EdgeStyle ▪ EdgeWeight ▪ Frame ▪ FrameLabel ▪ FrameStyle ▪ FrameTicks ▪ FrameTicksStyle ▪ GraphHighlight ▪ GraphHighlightStyle ▪ GraphLayout ▪ GridLines ▪ GridLinesStyle ▪ PerformanceGoal ▪ PlotRangeClipping ▪ $PlotTheme ▪ RotateLabel ▪ VertexCoordinates ▪ VertexLabels ▪ VertexLabelStyle ▪ VertexShape ▪ VertexShapeFunction ▪ VertexSize ▪ Medium ▪ VertexStyle ▪ VertexWeight ▪ Labeled ▪ EntityProperty ▪ Tooltip ▪ StatusArea ▪ Above ▪ Top ▪ Before ▪ After ▪ Below ▪ Left ▪ Right ▪ Bottom ▪ Graphics3D ▪ Sphere ▪ Cylinder ▪ Placed ▪ AlignmentPoint ▪ Center ▪ AspectRatio ▪ Axes ▪ AxesEdge ▪ AxesLabel ▪ AxesOrigin ▪ AxesStyle ▪ Background ▪ BaselinePosition ▪ BaseStyle ▪ Boxed ▪ BoxRatios ▪ BoxStyle ▪ ClipPlanes ▪ ClipPlanesStyle ▪ ColorRules ▪ ContentSelectable ▪ ControllerLinking ▪ ControllerPath ▪ Epilog ▪ FaceGrids ▪ FaceGridsStyle ▪ FormatType ▪ TraditionalForm ▪ ImageMargins ▪ ImagePadding ▪ ImageSize ▪ LabelStyle ▪ Lighting ▪ Method ▪ PlotLabel ▪ PlotLegends ▪ PlotRange ▪ PlotRangePadding ▪ PlotRegion ▪ PreserveImageOptions ▪ Prolog ▪ RotationAction ▪ SphericalRegion ▪ Ticks ▪ TicksStyle ▪ TouchscreenAutoZoom ▪ ViewAngle ▪ ViewCenter ▪ ViewMatrix ▪ ViewPoint ▪ ViewProjection ▪ ViewRange ▪ ViewVector ▪ ViewVertical ▪ AtomLabelStyle ▪ BondLabelStyle ▪ Missing ▪ Dataset ▪ WikidataData ▪ TransformationFunction ▪ TranslationTransform ▪ QuantityArray ▪ RandomSeeding ▪ ReflectionTransform ▪ ReplacePart ▪ IgnoreIsotopes ▪ IgnoreStereochemistry ▪ Overlaps ▪ Failure ▪ Association ▪ IsotopeData ▪ Real ▪ False ▪ Integer ▪ GreaterThan ▪ LessThan ▪ GreaterEqualThan ▪ LessEqualThan ▪ Between ▪ ElementData ▪ AtomQ ▪ MetaInformation ▪ Automatic ▪ True ▪ All ▪ ValenceFilling ▪ None ▪ AnnotationValue ▪ Interpreter ▪ WordCloud ▪ BioSequence ▪ ChemicalData ▪ ExternalIdentifier ▪ EntityValue ▪ Entity ▪ EntityClass ▪ EntityList ▪ RandomEntity ▪ EntityFunction ▪ Quantity ▪ Around ▪ UnitConvert ▪ UnitSimplify ▪ UnitDimensions ▪ EntityInstance ▪ ThermodynamicData ▪ LatticeData ▪ SpectralLineData ▪ PlanckRadiationLaw ▪ StoppingPowerData ▪ FormulaData ▪ NDSolve ▪ CellularAutomaton ▪ Graph ▪ IncludeHydrogens ▪ AtomCoordinates ▪ AtomDiagramCoordinates ▪ IncludeAromaticBonds ▪ MoleculeQ ▪ MoleculePlot ▪ Style ▪ RGBColor ▪ Opacity ▪ EdgeForm ▪ FaceForm ▪ PlotTheme ▪ ConnectedMoleculeQ ▪ FindCycle ▪ FindPath ▪ FindHamiltonianPath ▪ ValenceErrorHandling ▪ ReactionBalancedQ ▪ PatternReaction ▪ ApplyReaction ▪ ChemicalInstance ▪ ChemicalConvert ▪ Import ▪ Export ▪ NBodySimulation ▪
開始使用 Wolfram 化學
經由 Wolfram|One 或 Mathematica 使用 Wolfram 語言
