├── .gitignore ├── ForScience ├── ChemUtils.wl ├── ChemUtils │ ├── AdjacencyToBonds.wl │ ├── GromosAtomInterpreter.wl │ ├── GromosImport.wl │ ├── GromosMoleculeOrientation.wl │ ├── GromosPositionToMoleculeList.wl │ ├── Molecule.wl │ ├── MoleculePlot3D.wl │ └── ToBond.wl ├── ForScience.wl ├── GuideForScience.wl ├── PacletInfo.m ├── PacletUtils.wl ├── PacletUtils │ ├── Abstract.wl │ ├── AbstractDoc.wl │ ├── BuildAction.wl │ ├── BuildActionDoc.wl │ ├── BuildPaclet.wl │ ├── BuildPacletDoc.wl │ ├── BuildTimeEvaluate.wl │ ├── BuildTimeEvaluateDoc.wl │ ├── CleanExampleDirectory.wl │ ├── CleanExampleDirectoryDoc.wl │ ├── CompatibilityChecker.wl │ ├── CompatibilityCheckerDoc.wl │ ├── DeclareMetadataHandler.wl │ ├── DeclareSectionAccessor.wl │ ├── Details.wl │ ├── DetailsDoc.wl │ ├── DocID.wl │ ├── DocUtils.wl │ ├── DocumentationBuilder.wl │ ├── DocumentationBuilderDoc.wl │ ├── DocumentationCache.wl │ ├── DocumentationFooter.wl │ ├── DocumentationHeader.wl │ ├── DocumentationHeaderDoc.wl │ ├── DocumentationOptions.wl │ ├── DocumentationOptionsDoc.wl │ ├── DocumentationStyling.wl │ ├── DocumentationType.wl │ ├── ExampleInput.wl │ ├── ExampleInputDoc.wl │ ├── Examples.wl │ ├── ExamplesDoc.wl │ ├── FSHeader.wl │ ├── FSHeaderDoc.wl │ ├── FormatUsage.wl │ ├── FormatUsageCase.wl │ ├── FormatUsageCaseDoc.wl │ ├── FormatUsageDoc.wl │ ├── GuideCreatingDocumentationPages.wl │ ├── GuideDoc.wl │ ├── GuideDocumenter.wl │ ├── GuidePacletUtils.wl │ ├── GuideSections.wl │ ├── GuideSectionsDoc.wl │ ├── Guides.wl │ ├── GuidesDoc.wl │ ├── IndexDocumentation.wl │ ├── MakeUsageString.wl │ ├── MakeUsageStringDoc.wl │ ├── OverviewEntries.wl │ ├── OverviewEntriesDoc.wl │ ├── PacletSelfCheck.wl │ ├── ParseFormatting.wl │ ├── ParseFormattingDoc.wl │ ├── ProcessFile.wl │ ├── ProcessFileDoc.wl │ ├── SeeAlso.wl │ ├── SeeAlsoDoc.wl │ ├── SymbolDocumenter.wl │ ├── TutorialCreatingSymbolPages.wl │ ├── TutorialDoc.wl │ ├── TutorialDocumenter.wl │ ├── TutorialOverviewDoc.wl │ ├── TutorialOverviewDocumenter.wl │ ├── TutorialSections.wl │ ├── TutorialSectionsDoc.wl │ ├── Tutorials.wl │ ├── TutorialsDoc.wl │ ├── UnloadPacletDocumentation.wl │ ├── Usage.wl │ ├── UsageCompiler.wl │ ├── UsageCompilerDoc.wl │ ├── UsageDoc.wl │ ├── UsageSection.wl │ ├── VariableLeakTracer.wl │ └── VariableLeakTracerDoc.wl ├── PlotUtils.wl ├── PlotUtils │ ├── ColorFunctions.wl │ ├── ColorFunctionsDoc.wl │ ├── CombinePlots.wl │ ├── CombinePlotsDoc.wl │ ├── CustomTicks.wl │ ├── CustomTicksDoc.wl │ ├── ForSciencePlotTheme.wl │ ├── ForSciencePlotThemeDoc.wl │ ├── GraphicsInformation.wl │ ├── GraphicsInformationDoc.wl │ ├── GuidePlotUtils.wl │ ├── InternalUtils.wl │ ├── PlotGrid.wl │ ├── PlotGridDoc.wl │ ├── VectorMarker.wl │ └── VectorMarkerDoc.wl ├── Util.wl └── Util │ ├── AddKey.wl │ ├── ApplyStructure.wl │ ├── ApplyToWrapped.wl │ ├── AssignmentWrapper.wl │ ├── AssociationFoldList.wl │ ├── AutoSlot.wl │ ├── CachedImport.wl │ ├── CondDef.wl │ ├── ContextualRule.wl │ ├── DefTo.wl │ ├── DelayedExport.wl │ ├── DropMissing.wl │ ├── FancyTrace.wl │ ├── FirstHead.wl │ ├── FixedShort.wl │ ├── FunctionError.wl │ ├── ImportDataset.wl │ ├── ImportDatasetDoc.wl │ ├── IndexedFunction.wl │ ├── InvCondDef.wl │ ├── KeyGroupBy.wl │ ├── Let.wl │ ├── ListLookup.wl │ ├── MergeRules.wl │ ├── NaturallyOrdered.wl │ ├── PartLookup.wl │ ├── PrettyTime.wl │ ├── PrettyUnit.wl │ ├── ProcFunction.wl │ ├── ProgressReport.wl │ ├── PublishRelease.wl │ ├── PullUp.wl │ ├── SPrintF.wl │ ├── SimpleTOC.wl │ ├── SkipCommentsStream.wl │ ├── SkipMissing.wl │ ├── TableToTexForm.wl │ ├── ToAssociationRule.wl │ ├── ToFunction.wl │ ├── UpdateForScience.wl │ └── WindowedMap.wl ├── LICENSE └── README.md /.gitignore: -------------------------------------------------------------------------------- 1 | *.paclet 2 | build/ 3 | cache/ 4 | token 5 | -------------------------------------------------------------------------------- /ForScience/ChemUtils.wl: 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