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Code: mrv

An mrv file may contain four elements: cml, MDocument, molecule, reaction, all of which has complex type. The elements of the complex types are shown as list items, while its attributes are written with italic under the name of the corresponding complex type name.

Element: cml

versionVersion information (file format version number and generation version number).
  • MHead: Header containing global properties. (optional)
    • MarvinGUI: Description of Marvin GUI properties
      • mprop: Marvin GUI property type.

        dataTypeType name of marvin GUI dat
        nameName tag of the marvin GUI properties.
        valueValue of Marvin GUI property
  • MDocument: Main marvin document element containing molecules, graphical objects, reactions, etc.
  • molecule: Element containing the description of a molecule.
  • reaction: Element containing the description of a reaction.

Element: MDocument

atomSetFontFont type of atom sets.
atomSetRGBAtom set colors: Comma separated list of entries in " k:color " format, where k is the set sequence number and color is the color specification (in one of the following forms: "#RRGGBB" - RGB components as a 6-digit hexadecimal number, "D" - default set color, "N" - no set color (normal atom/bond coloring is used).
bondSetLineThicknessThickness of bonds in the bond sets.
bondSetRGBBond set colors: Comma separated list of entries in " k:color " format, where k is the set sequence number and color is the color specification (in one of the following forms: "#RRGGBB" - RGB components as a 6-digit hexadecimal number, "D" - default set color, "N" - no set color (normal atom/bond coloring is used).
extraLabelSetRGBColor setting of the extra label.
multipageBottomBottom margin of a page in multipage molecular document. Its value is "d" where d is a floating point number.
multipageColumnCountNumber of columns in multipage molecular document. Its value is "k" where k is a positive integer.
multipageEnabledEnables the multipage molecular document. Its value is "true" or "false".
multipageHeightHeight of a page in multipage molecular document. Its value is "d" where d is a floating point number.
multipageLeftLeft margin of a page in multipage molecular document. Its value is "d" where d is a floating point number.
multipageRightRight margin of a page in multipage molecular document. Its value is "d" where d is a floating point number.
multipageRowCountNumber of rows in multipage molecular document. Its value is "k" where k is a positive integer.
multipageSelectedPageThe selected page in multipage molecular document. Its value is "k" where k is a positive integer.
multipageTopTop margin of a page in multipage molecular document. Its value is "d" where d is a floating point number.
multipageWidthWidth of a page in multipage molecular document. Its value is "d" where d is a floating point number.
  • propertyList: List containing Marvin GUI attributes.
    • property: Marvin document properties.

      dictRefKey of the properties related to the document.
      titleTitle of a Marvin document.
      • scalar: Scalar Marvin document property: it contains a single data value.

        dataTypeData type of the scalar tag value.
      • array: Array Marvin document property: it contains an array of double values.

        dataTypeData type of the array tag values.
        sizeSize of the array.
  • MChemicalStruct: Description of a chemical Structure.
    • molecule: Element containing the description of a molecule.
    • reaction: Element containing the description of a reaction.
    • Rgroup: Element containing the definition of an R-group.

      restHIt is a condition for an R-group: If it is set for an R-group, the hit molecules do not contain ligands on that atom other than hydrogen or those specified as R-group. If RestH condition is false, then R-group sites can contain any additional non-hydrogen ligands as well.
      rgroupIDID of the R-group.
      rlogicRangeIt shows that the given R-group how many times can occur in the target. (For example: 1-3,6 means the R-group can occur one, two three or six time in the target.).
      thenRIt is a condition for an R-group:R-group has to be satisfied only when conditions of another R-group are satisfied.
      • molecule: Element containing the description of a molecule.
    • RgroupBridge: Element containing the metadata of an R-group bridge.

      rgroupBridgeIdThe IDs of the two R-groups.
      rgroupIndexThe index of the representing R-group.
  • MMoleculeMovie: Animation of a chemical process.
    • MChemicalStruct: Element containing the description of a chemical structure.
      • molecule: Element containing the description of a molecule.
      • reaction: Element containing the description of a reaction.
      • Rgroup: Element containing the definition of an R-group.

        restHIt is a condition for an R-group: If it is set for an R-group, the hit molecules do not contain ligands on that atom other than hydrogen or those specified as R-group. If RestH condition is false, then R-group sites can contain any additional non-hydrogen ligands as well.
        rgroupIDID of the R-group.
        rlogicRangeIt shows that the given R-group how many times can occur in the target. (For example: 1-3,6 means the R-group can occur one, two three or six time in the target.).
        thenRIt is a condition for an R-group:R-group has to be satisfied only when conditions of another R-group are satisfied.
        • molecule: Element containing the description of a molecule.
      • RgroupBridge: Element containing the metadata of an R-group bridge.

        rgroupBridgeIdThe IDs of the two R-groups.
        rgroupIndexThe index of the representing R-group.
  • MBracket: Bracket graphical object.

    orientationDetermines whether bracket is in pairs or a standalone bracket. "Single" means that the bracket can be moved or resized alone, "double" means that the pair of brackets are treated as one entity, can be moved and resiyed only together.
    tcenterGeometric center of the object for transformations like rotation. Identifies corners and middle-points with points of the compass, e.g. NW (North West) identifies the top right corner. Possible values are the eight points of the compass or center.
    toptionIt shows that the object can be rotated or not.
    typeType of the bracket.
    • MPoint:

      xX coordinate.
      yY coordinate.
      zZ coordinate.
  • MEFlow: Curved electron flow arrow. MEFlow is a subclass of MPolyline thus it has the same attributes, but it can only contain two points.

    arcAngleAngle of the electron flow arrow arc.
    baseElectronContainerIndexDescribes which electroncontainer holds electron.
    baseElectronIndexInContainerDescribes which electron is base electron.
    • MEFlowBasePoint: Starting point of the electron flow arrow if the source is an atom.

      atomRef
    • MAtomSetPoint: It represents an atom or atom pair (bond or incipient bond).

      atomRefs
      weights
    • MAtomSetPoint: It represents an atom or atom pair (bond or incipient bond).

      atomRefs
      weights
  • MEllipse: Ellipse graphical object, it is derived from MRectangle, inheriting its attributes.

    backgroundBackground color.
    tcenterGeometric center of the object for transformations like rotation. Identifies corners and middle-points with points of the compass, e.g. NW (North West) identifies the top right corner. Possible values are the eight points of the compass or center.
    toptionIt shows that the object can be rotated or not.
    • MPoint: Basic point of a polyline object.

      xX coordinate.
      yY coordinate.
      zZ coordinate.
  • MElectron: Represents the electrons of the atom, it has an atom reference, and a location difference to the location of the referenced atom.

    atomRef
    difLoc
  • MElectronContainer: This element holds information about electrons of atom, this know whether the electron is free, or occupied with an MEflowArrow.

    occupation
    radical
  • MPolyline: Line, arc, polyline and/or graphical arrow.

    arcAngleAngle of arc.
    • MPoint: Basic Point of a polyline object.

      xX coordinate.
      yY coordinate.
      zZ coordinate.
    • MRectanglePoint: Point of an object connected to a point of another graphical object which is a polyline.

      posIdentifies to which point of a rectangle this point is connected.
      rectRefReference name of the rectangle to which this point of the object is connected.
    • MMidPoint: Point of an object connected to a middle point of another graphical object which is a polyline.

      posIdentifies to which point of a polyline this point is connected.
      lineRefReference name of the line to which this point of the object is connected.
    • MAtomSetPoint: It represents an atom or atom pair (bond or incipient bond).

      atomRefs
      weights
  • MRectangle: Rectangle graphical Object.

    backgroundBackground color.
    tcenterGeometric center of the object for transformations like rotation. Identifies corners and middle-points with points of the compass, e.g. NW (North West) identifies the top right corner. Possible values are the eight points of the compass or center.
    toptionIt shows that the object can be rotated or not.
    • MPoint: Basic point of a polyline object.

      xX coordinate.
      yY coordinate.
      zZ coordinate.
  • MRoundedRectangle: Rounded cornered rectangle graphical object.

    arcHeightThe height of the arc of the rounded corner.
    arcWidthThe width of the arc of the rounded corner.
  • MTextBox: Text box.

    autoSizeIt aranges the text box size to the size automatically.
    backgroundBackground color.
    colorColor.
    fontScaleThe size of the font.
    halignHorizontal alignment of the text box.
    tcenterGeometric center of the object for transformations like rotation. Identifies corners and middle-points with points of the compass, e.g. NW (North West) identifies the top right corner. Possible values are the eight points of the compass or center.
    toptionIt shows that the object can be rotated or not.
    valignVertical alignment of the text Box.
    • Field: Element containing the text of the text box.

      nameName of the text field, usually has value "text".
    • MPoint: Basic Point of a polyline object.

      xX coordinate.
      yY coordinate.
      zZ coordinate.
  • MNameTextBox: Text object that contains molecule name; it is derived from MTextBox, thus it inherits its attributes.

    autoAlignIt shows that auto alignment function of the textbox is on or off.
    autoResizeIt shows that auto resize function of the textbox is on or off.
    preferredWidthThe prefered width of the name text box.
  • NoStructure: A label representing a NoStructure element.

    xX coordinate
    yY coordinate
    zZ coordinate
    isSelectedBoolean type variable which shows that the object is selected or not.
    molRefID number of the molecule in the MRV file.

Element: molecule

absStereoIt shows that absolute stereo label is on or off.
idID of the molecule in CML format.
molIDID number of the molecule in the MRV file.
titleTitle of the molecule.
oneLetterNameOne letter name of an amino acid.
threeLetterNameThree letter name of an amino acid.
  • name: Name of the molecule.
  • propertyList: Property list of the molecule.
    • property: Molecule property type.

      dictRefKey of the properties related to the document.
      title
      • scalar: Scalar type molecular property.

        dataTypeScalar data types
      • array: Array type molecular property.

        delimiterDelimiter string of molecule array properties.
  • atomArray: Array of atoms according to their label.

    atomIDThis argument is a space separated list of atoms.
    attachmentOrderAttachment point order value in the case of R-group attachment point.
    attachmentPointList of attachment points.
    elementTypeElement in the Periodic Table.
    formalChargeIt is the charge assigned to an atom in a molecule, assuming that electrons in a chemical bond are shared equally between atoms, regardless of relative electronegativity.
    hydrogenCountNumber of implicit hydrogen if needed. In the cases of 5-6 membered aromatic rings containing nitrogen atoms, it is not obvious which N atoms have implicit hydrogens.
    isSelectedBoolean type variable which shows that the object is selected or not.
    isotopeAtomic mass number.
    lonePairNumber of lone pairs.
    mrvAliasAtom alias.
    mrvExtraLabelList of Atom extra labels.
    mrvLinkNodeOutOuter bond references for a link node in comma separated list of bond indices (amongst bonds of the link atom) leading to the outer atoms (non-repeating neighbours) of the link nodes, "-" means no outer bonds.
    mrvLinkNodeRepNumber of repetitions for a link node in format " n " (maximum number of repetitions) or " m - n " (minimum and maximum).
    mrvMapThe map corresponding to the given atom mapping .
    mrvPseudoList of pseudoatom names.
    mrvQueryPropsList of query atom properties
    mrvSetExtraLabelSeqAtom set extra label numbers.
    mrvSetSeqAtom set sequence number.
    mrvSpecIsotopeSymbolPreferredSpecial symbols are preferred for Hydrogen isotopes (D, T) if the value is 1, normal element symbol (H) is used if the value is 0.
    mrvStereoGroupMDL enchanced stereo group representation.
    mrvValenceValence list.
    radicalList of the radicals.
    reactionStereoList of reaction stereo properties.
    residueAtomNamePDB atom name.
    residueIdList of residue Ids.
    residueTypeList of residue types.
    rgroupRefList of R-group reference values.
    sgroupAttachmentPointList of attachment points.
    sgroupRefList of S-group references.
    x2X coordinates in two-dimensional representation.
    x3X coordinates in three-dimensional representation.
    y2Y coordinates in two-dimensional representation.
    y3Y coordinates in three-dimensional representation.
    z3Z coordinates in three-dimensional representation.
    • atom: Atom type.

      attachmentOrderAttachment point order value in the case of R-group attachment point.
      attachmentPointAttachment point value.
      elementTypeElement in the Periodic Table.
      formalChargeIt is the charge assigned to an atom in a molecule, assuming that electrons in a chemical bond are shared equally between atoms, regardless of relative electronegativity.
      chargeAngleThe angle of charge assigned to an atom.
      hydrogenCountNumber of implicit hydrogen if needed. In the cases of 5-6 membered aromatic rings containing nitrogen atoms, it is not obvious which N atoms have implicit hydrogens.
      idAtom ID.
      isotopeAtomic mass number.
      isSelectedBoolean type variable which shows that the object is selected or not.
      ligandOrderOrder of ligands connected to an R-group atom: list of atom identifiers.
      lonePairNumber of lone pairs.
      mrvAliasAtom alias.
      mrvExtraLabelAtom extra label.
      mrvLinkNodeOutOuter bond references for a link node in comma separated list of bond indices (amongst bonds of the link atom) leading to the outer atoms (non-repeating neighbours) of the link nodes, "-" means no outer bonds.
      mrvLinkNodeRepNumber of repetitions for a link node in format " n " (maximum number of repetitions) or " m - n " (minimum and maximum).
      mrvMapThe map corresponding to the given atom mapping.
      mrvPseudoPseudoatom name.
      mrvQueryPropsQuery atom properties.
      mrvSetExtraLabelSeqAtom set extra label numbers.
      mrvSetSeqAtom set sequence number.
      mrvSpecIsotopeSymbolPreferredSpecial symbols are preferred for Hydrogen isotopes (D, T) if the value is 1, normal element symbol (H) is used if the value is 0.
      mrvStereoGroupMDL enchanced stereo group representation.
      mrvValenceValence.
      radicalName of the radical center.
      reactionStereoReaction stereo value.
      residueAtomNamePDB atom name.
      residueIdName of residue ID.
      residueTypeName of residue type
      rgroupRefR-group reference value.
      sgroupAttachmentPointS-group attachment point: "1", (on first site) "2" (on second site) or "both" (on both sites).
      sgroupRefS-group reference name.
      x2X coordinates in two-dimensional representation.
      y2Y coordinates in two-dimensional representation.
      x3X coordinates in three-dimensional representation.
      y3Y coordinates in three-dimensional representation.
      z3Z coordinates in three-dimensional representation.
      • atomParity: Atom parity.

        atomRefs4Represents the parity value of the stereocenter according to the given four atom reference frame.
      • scalar: List of the atom special scalar properties.

        conventionName of the convention where the property is being interpeted.
        dataTypeType of the property.
        idID of the atom property.
        titleString usually same as string.
      • atomBicycloStereo: Bicyclostereo (endo- exo-) information of the atom. Possible values: If the ligand is oriented towards the bridge that contains the higer atomic index, it gets the THB (Towards Higher Bridge) label; if it's oriented towards the other bridge it gets the TLB (Towards Lower Bridge) label; if the position is undefined, it gets either value.

        connectionAtomThe ID of the connecting atom.
        highBridgeThe atom reference list of the high bridge.
        lowBridgeThe atom reference list of the low bridge.
  • bondArray: Array of bonds according to bond tags.
    • bond:

      idThe id of the bond.
      atomRefs2List containing two atom references (a1,a2).
      conventionA number referring the MDL stereo type of the bond or "cxn:coord" in case of coordinative bond, "cxn:hydrogen" in case of hydrogen bond.
      mrvBoldBold bond attribute.
      mrvHashedHashed bond attribute.
      mrvQueryPropsQuery bond properties.
      mrvReactingCenterReacting center bond query feature . Possible values: -1: not center, 1: center, 4: make or break, 8: change, 12: make and change.
      mrvReactionCenter
      mrvSetSeqAtom set sequence number.
      orderName of bond order (e.g., single, double, triple, aromatic etc.).
      queryTypeName of query bond type.
      topologyDefines that the bond is a part of a ring or a chain.
      • bondStereo:

        conventionStereo representation framework type.
        conventionValueStereo Convention Value: It can be MDLStereoValue or ChemAxonStereoValue.
      • scalar: List of the bond special scalar properties.

        conventionName of the convention where the property is being interpeted.
        dataTypeType of the property.
        idID of the bond property.
        titleString usually same as string.
  • molecule: Submolecule (S-groups).

    atomRefsReference to the atoms in the S-Groups.
    bondListList of bonds
    centerAtom reference of center atom
    chargePlace of the charge. It's value can be "onAtoms" or "onBracket"
    connectType of monomer connection in case of copolymers.
    contextContext of the data field.
    correspondenceS-group correspondence
    dataDetachedBoolean type variable showing if the data is detached or not.
    displayedCharsNumber of characters displayed per line
    displayedLinesNumber of the lines displayed
    fieldDataFirst field of the data.
    fieldData1Second field of the data
    fieldData2Third field of the data
    fieldData3Fourth field of the data
    fieldData4Fifth field of the data
    fieldData5Sixth field of the data
    fieldData6Seventh field of the data
    fieldData7Eighth field of the data
    fieldData8Ninth field of the data
    fieldData9Tenth field of the data
    fieldNameName of the field in Data S-Groups.
    fieldTypeType of the field
    idID number of the S-group
    labelCenterDefines the atom of the S-group to which the bond points, if flipping effect is not used.
    leftNameAlternative name of the abbreviated group when flipping effect is used, and the name group is on the left hand side of the molecule. (e.g. the leftName of "COOH" is HOOC).
    molIDID number of the molecule in the MRV file.
    placementDefines if the placement of the data is absolute or relative in data S-groups.
    posIdentifies to which point of a rectangle this point is connected.
    queryOpQuery operator in data S-groups.
    queryTypeName of the query bond type.
    rightNameAlternative name of the abbreviated group when flipping effect is used, and the name group is on the right hand side of the molecule (e.g. the rightName of "MeO" is OMe).
    roleName of the Sgroup type (e.g. SRU).
    tagTag of the fieldData.
    titleTitle of the S-group. That is the string written in the subscript.
    unitsUnit of the data in Data S-group.
    unitsDisplayedShows if the unit of data is displayed in data S-group.
    xX coordinate.
    yY coordinate.
    oneLetterNameOne letter name of an amino acid.
    threeLetterNameThree letter name of an amino acid.
    • propertyList: List of molecule property attributes.
      • property: Molecule property type.

        dictRefKey of the properties related to the document.
        title
        • scalar: Scalar type molecular property.

          dataTypeScalar data types
        • array: Array type molecular property.

          delimiterDelimiter string of molecule array properties.
    • atomArray: List of atoms in the S-group.

      atomIDThis argument is a space separated list of atoms.
      attachmentOrderAttachment point order value in the case of R-group attachment point.
      attachmentPointList of attachment points.
      elementTypeElement in the Periodic Table.
      formalChargeIt is the charge assigned to an atom in a molecule, assuming that electrons in a chemical bond are shared equally between atoms, regardless of relative electronegativity.
      hydrogenCountNumber of implicit hydrogen if needed. In the cases of 5-6 membered aromatic rings containing nitrogen atoms, it is not obvious which N atoms have implicit hydrogens.
      isSelectedBoolean type variable which shows that the object is selected or not.
      isotopeAtomic mass number.
      lonePairNumber of lone pairs.
      mrvAliasAtom alias.
      mrvExtraLabelList of Atom extra labels.
      mrvLinkNodeOutOuter bond references for a link node in comma separated list of bond indices (amongst bonds of the link atom) leading to the outer atoms (non-repeating neighbours) of the link nodes, "-" means no outer bonds.
      mrvLinkNodeRepNumber of repetitions for a link node in format " n " (maximum number of repetitions) or " m - n " (minimum and maximum).
      mrvMapThe map corresponding to the given atom mapping .
      mrvPseudoList of pseudoatom names.
      mrvQueryPropsList of query atom properties
      mrvSetExtraLabelSeqAtom set extra label numbers.
      mrvSetSeqAtom set sequence number.
      mrvSpecIsotopeSymbolPreferredSpecial symbols are preferred for Hydrogen isotopes (D, T) if the value is 1, normal element symbol (H) is used if the value is 0.
      mrvStereoGroupMDL enchanced stereo group representation.
      mrvValenceValence list.
      radicalList of the radicals.
      reactionStereoList of reaction stereo properties.
      residueAtomNamePDB atom name.
      residueIdList of residue Ids.
      residueTypeList of residue types.
      rgroupRefList of R-group reference values.
      sgroupAttachmentPointList of attachment points.
      sgroupRefList of S-group references.
      x2X coordinates in two-dimensional representation.
      x3X coordinates in three-dimensional representation.
      y2Y coordinates in two-dimensional representation.
      y3Y coordinates in three-dimensional representation.
      z3Z coordinates in three-dimensional representation.
      • atom: Atom type.

        attachmentOrderAttachment point order value in the case of R-group attachment point.
        attachmentPointAttachment point value.
        elementTypeElement in the Periodic Table.
        formalChargeIt is the charge assigned to an atom in a molecule, assuming that electrons in a chemical bond are shared equally between atoms, regardless of relative electronegativity.
        chargeAngleThe angle of charge assigned to an atom.
        hydrogenCountNumber of implicit hydrogen if needed. In the cases of 5-6 membered aromatic rings containing nitrogen atoms, it is not obvious which N atoms have implicit hydrogens.
        idAtom ID.
        isotopeAtomic mass number.
        isSelectedBoolean type variable which shows that the object is selected or not.
        ligandOrderOrder of ligands connected to an R-group atom: list of atom identifiers.
        lonePairNumber of lone pairs.
        mrvAliasAtom alias.
        mrvExtraLabelAtom extra label.
        mrvLinkNodeOutOuter bond references for a link node in comma separated list of bond indices (amongst bonds of the link atom) leading to the outer atoms (non-repeating neighbours) of the link nodes, "-" means no outer bonds.
        mrvLinkNodeRepNumber of repetitions for a link node in format " n " (maximum number of repetitions) or " m - n " (minimum and maximum).
        mrvMapThe map corresponding to the given atom mapping.
        mrvPseudoPseudoatom name.
        mrvQueryPropsQuery atom properties.
        mrvSetExtraLabelSeqAtom set extra label numbers.
        mrvSetSeqAtom set sequence number.
        mrvSpecIsotopeSymbolPreferredSpecial symbols are preferred for Hydrogen isotopes (D, T) if the value is 1, normal element symbol (H) is used if the value is 0.
        mrvStereoGroupMDL enchanced stereo group representation.
        mrvValenceValence.
        radicalName of the radical center.
        reactionStereoReaction stereo value.
        residueAtomNamePDB atom name.
        residueIdName of residue ID.
        residueTypeName of residue type
        rgroupRefR-group reference value.
        sgroupAttachmentPointS-group attachment point: "1", (on first site) "2" (on second site) or "both" (on both sites).
        sgroupRefS-group reference name.
        x2X coordinates in two-dimensional representation.
        y2Y coordinates in two-dimensional representation.
        x3X coordinates in three-dimensional representation.
        y3Y coordinates in three-dimensional representation.
        z3Z coordinates in three-dimensional representation.
        • atomParity: Atom parity.

          atomRefs4Represents the parity value of the stereocenter according to the given four atom reference frame.
        • scalar: List of the atom special scalar properties.

          conventionName of the convention where the property is being interpeted.
          dataTypeType of the property.
          idID of the atom property.
          titleString usually same as string.
        • atomBicycloStereo: Bicyclostereo (endo- exo-) information of the atom. Possible values: If the ligand is oriented towards the bridge that contains the higer atomic index, it gets the THB (Towards Higher Bridge) label; if it's oriented towards the other bridge it gets the TLB (Towards Lower Bridge) label; if the position is undefined, it gets either value.

          connectionAtomThe ID of the connecting atom.
          highBridgeThe atom reference list of the high bridge.
          lowBridgeThe atom reference list of the low bridge.
    • bondArray: List of bonds in the S-group.
      • bond:

        idThe id of the bond.
        atomRefs2List containing two atom references (a1,a2).
        conventionA number referring the MDL stereo type of the bond or "cxn:coord" in case of coordinative bond, "cxn:hydrogen" in case of hydrogen bond.
        mrvBoldBold bond attribute.
        mrvHashedHashed bond attribute.
        mrvQueryPropsQuery bond properties.
        mrvReactingCenterReacting center bond query feature . Possible values: -1: not center, 1: center, 4: make or break, 8: change, 12: make and change.
        mrvReactionCenter
        mrvSetSeqAtom set sequence number.
        orderName of bond order (e.g., single, double, triple, aromatic etc.).
        queryTypeName of query bond type.
        topologyDefines that the bond is a part of a ring or a chain.
        • bondStereo:

          conventionStereo representation framework type.
          conventionValueStereo Convention Value: It can be MDLStereoValue or ChemAxonStereoValue.
        • scalar: List of the bond special scalar properties.

          conventionName of the convention where the property is being interpeted.
          dataTypeType of the property.
          idID of the bond property.
          titleString usually same as string.
    • SgroupAtom: Properties of the SuperatomSgroup's SgroupAtom containing colouring, font size and atomic properties.

      mrvSetSeqAtom set sequence number.
      • scalar: List of the atom special scalar properties.

        conventionName of the convention where the property is being interpeted.
        dataTypeType of the property.
        idID of the atom property.
        titleString usually same as string.
    • AttachmentPointArray: Array of the attachment points of the superatom S-group in the multiple attachment point representation.
      • attachmentPoint: AttachmentPoint of the Superatom S-group.

        atomThe atom on which the attachment point is placed.
        orderThe order of the attachment point.
        bondThe crossing bond of the attachment point.
        crossingBondTypeThe type of the crossing bond.
    • MBracket: Bracket object.

      isSelectedBoolean type variable which shows that the object is selected or not.
      lineColorLine color.
      orientationDetermines whether bracket is in pairs or a standalone bracket. "Single" means that the bracket can be moved or resized alone, "double" means that the pair of brackets are treated as one entity, can be moved and resiyed only together.
      tcenterGeometric center of the object for transformations like rotation. Identifies corners and middle-points with points of the compass, e.g. NW (North West) identifies the top right corner. Possible values are the eight points of the compass or center.
      thicknessThickness.
      toptionIt shows that the object can be rotated or not.
      typeType of the bracket.
      • MPoint: Basic Point of a polyline object.

        xX coordinate.
        yY coordinate.
        zZ coordinate.

Element: reaction

absStereoIt shows that absolute stereo label is on or off.
titleTitle.
  • arrow: Reaction arrow type.

    typeType of reaction arrow. E.g., EQUILIBRIUM.
    x1The X coordinate of the staring point of the reaction arrow.
    x2The X coordinate of the endpoint of the reaction arrow.
    y1The Y coordinate of the staring point of the reaction arrow.
    y2The Y coordinate of the endpoint of the reaction arrow.
    z1The Z coordinate of the staring point of the reaction arrow.
    z2The Z coordinate of the endpoint of the reaction arrow.
  • propertyList: Property list.
    • property: Molecule property type.

      dictRefKey of the properties related to the document.
      title
      • scalar: Scalar type molecular property.

        dataTypeScalar data types
      • array: Array type molecular property.

        delimiterDelimiter string of molecule array properties.
  • reactantList: List of reactants in the reaction.
    • molecule: Element containing the description of a molecule.
  • agentList: List of agents in the reaction.
    • molecule: Element containing the description of a molecule.
  • productList: List of products in the reaction.
    • molecule: Element containing the description of a molecule.

Escape characters

Special value of an element or attribute is escaped as follows:

null"0"
0"zero" (character string)
no value"."
"."&#n;, n is the character code