Tag names of MolDifML leaf nodes are prefixed by one or more lower-case letters to indicate the data type structure of the node's content. For example, the tag name urlAffiliation hints on node content being a unique resource locator (url) . The tag name pmStdDev encodes the standard deviation associated with an experimental value:
<pmStdDev>0.035</pmStdDev> encodes ± 0.035 within standard-deviation context.
The tag name sCurlySMILES captures a molecular structure or architecture, for which the basic conceptual encoding framework has been defined in an open-source J. Chem. Inf. article and is maintained and enhanced by the CurlySMILES Project at Axeleratio.
A MolDifML leaf node is a child node of a MolDifML element node. A leaf node itself contains a text node, but cannot contain other element nodes. The character of the text node content is indicated by the use of prefixes in the tag name of a leaf node. Here is the list of MolDifML prefix notations along with a description of what type of node content they designate:
The prefixes dat, e, n, s, url, yr also apply to tag names in ThermoML instances. MolDifML, additionally, employs ge, gt, le, lt and pm for numerical values in special contexts. The prefix key supports data cross-linking within the scope of a particular MolDifML document.
<pmStdDev>0.035</pmStdDev> encodes ± 0.035 within standard-deviation context.
The tag name sCurlySMILES captures a molecular structure or architecture, for which the basic conceptual encoding framework has been defined in an open-source J. Chem. Inf. article and is maintained and enhanced by the CurlySMILES Project at Axeleratio.
A MolDifML leaf node is a child node of a MolDifML element node. A leaf node itself contains a text node, but cannot contain other element nodes. The character of the text node content is indicated by the use of prefixes in the tag name of a leaf node. Here is the list of MolDifML prefix notations along with a description of what type of node content they designate:
- date: a Gregorian calendar date in the format CCYY-MM-DD, where CC represents the century, YY the year, MM the month and DD the day.
- e: an enumeration term to be selected from a fixed set of predefined notations.
- ge: a numerical value associated with a leading greater-than-or-equal sign (≥).
- gt: a numerical value associated with a leading greater-than sign (>).
- key: a string representing a unique identifier that serves as an internal key within a MolDifML instance (file) to reference, for example, extracted data to a <Citation> block or to cross-link property values.
- le: a numerical value associated with a leading less-than-or-equal sign (≤).
- lt:a numerical value associated with a leading less-than sign (<).
- n: a numerical value including whole numbers and floating-point numbers.
- pm: a numerical value associated with a leading plus-minus sign (±), which indicates that the value represents, depending on context, an experimental range; more precisely a standard deviation, standard error or confidence interval.
- s: a sequence of characters (string) that can legally be hold inside an XML text node.
- url: a string representing a Web address.
- yr: a four-digit-long whole number representing a year.
The prefixes dat, e, n, s, url, yr also apply to tag names in ThermoML instances. MolDifML, additionally, employs ge, gt, le, lt and pm for numerical values in special contexts. The prefix key supports data cross-linking within the scope of a particular MolDifML document.
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