Class: MdlUtils

Kekule.IO. MdlUtils

new MdlUtils()

Util methods for MDL 2000 format
Source:

Methods

(static) analysisMdlDateTimeStr(str, isLongFormat) → {Date}

Analysis MDL date time string as MMDDYYHHmm or MMDDYYYYHHmm (long format).
Parameters:
Name Type Description
str String
isLongFormat Bool
Source:
Returns:
Type
Date

(static) assertIlegalForCtabOutput() → {Bool}

Check if a object can be output as MDL MOL/CTAB format.
Source:
Returns:
Type
Bool

(static) bondTypeToKekuleOrder(value)

Convert a MDL bond type value to Kekule.BondOrder value.
Parameters:
Name Type Description
value Int
Source:

(static) generateMdlDateTimeStr(date, useLongFormat) → {String}

Get a MDL date time string as MMDDYYHHmm or MMDDYYYYHHmm (long format).
Parameters:
Name Type Description
date Date
useLongFormat Bool
Source:
Returns:
Type
String

(static) getRxnMarkVersion(line) → {Int}

Get version from first line of a RXN file.
Parameters:
Name Type Description
line String
Source:
Returns:
Value from Kekule.IO.MdlVersion
Type
Int

(static) isHeteroAtomSymbol(value) → {Bool}

Check if an atom symbol is standing for a hetero atom.
Parameters:
Name Type Description
value String
Source:
Returns:
Type
Bool

(static) isLonePairSymbol(value) → {Bool}

Check if an atom symbol is standing for a lone pair
Parameters:
Name Type Description
value String
Source:
Returns:
Type
Bool

(static) isRGroupSymbol(value) → {Bool}

Check if an atom symbol is standing for a RGroup
Parameters:
Name Type Description
value String
Source:
Returns:
Type
Bool

(static) isUnspecifiedAtomSymbol(value) → {Bool}

Check if an atom symbol is standing for a dummy atom.
Parameters:
Name Type Description
value String
Source:
Returns:
Type
Bool

(static) kekuleBondOrderToMdlType(value)

Convert a Kekule bond order to MDL bond type.
Parameters:
Name Type Description
value Int
Source:

(static) kekuleRadicalToMdl(value) → {Int}

Convert a Kekule radical value to a MDL one.
Parameters:
Name Type Description
value Int
Source:
Returns:
Type
Int

(static) mdlRadicalToKekule(value) → {Int}

Convert a MDL radical value to a Kekule one.
Parameters:
Name Type Description
value Int
Source:
Returns:
Type
Int