Daylight v4.9
Release Date: 1 February 2008

Name

getDepiction - generates depictions of molecules and reactions

Description

getDepiction parses a list of name-value strings (alternate names and values), one of which pairs must be either "SMILES" and a valid SMILES string or "TDT" and a valid TDT string, and returns a structual diagram in GIF forammt using a Java-based web service with SOAP messaging.

As defined by the WSDL the input/output SOAP messages are as follows. Input: List of alternate name and value strings errorlevel

Output: GIF, error message

Options

COLORMODE [COB, COW, COP, BOW, BOP, WOB, or WOP]
Specifies output color scheme for foreground and background. The default is COB.
FROMTO [TRUE|FALSE]
Specifies output horizontal alignment by aligning depiction to -1 and -2 wildcard atoms ([*-1] and [*-2]). fromto is overridden by orient option. The default is false.
HEIGHT [pixels]
Specifies output height. Default is 300.
HIDE_CHI_H [TRUE|FALSE]
Specifies hide chiral hydrogens in output. Default is true.
HIGHTLIGHT [SMARTS]
Specifies a SMARTS query string to be used to hightlight the matching portion of the input SMILES or TDT structure.
HLEN_PCT [NUMBER]
Specifies scaling length for bonds to hydrogen in output. Valid range is from 0.67 to 1.0 with default equal to 1.00.
HYDROGENS [TRUE|FALSE]
Specifies that aliphatic hydrogen and carbons are to be shown in output. Default is false.
NONEXHAUSTIVE [TRUE|FALSE]
Specifies whether exhaustive or nonexhaustive SMARTS matching is used for highlighting the depiction. Default is false.
NUMCOLORS [NUMBER]
Specifies number of output atom colors for TDT input with ALAB specified. CPK color scheme is used by default.
OLD_STYLE [TRUE|FALSE]
Specifies pre-v4.83 bond style rendition to be used in output. Default is false.
ORIENT [TRUE|FALSE]
Specifies automatic orientation of 2D layout in output to the longest axis. Overrides the fromto option. Default is false.
OUTPUT [GIF|PNG]
Specifies the output format. Default is gif.
REACTION [TRUE|FALSE]
Specifies that the input SMILES is a reaction with atom-mapping. Default is false.
SCALE [NUMBER]
Specifies the output number of pixels per angstrom. Overrides width and height options. Default is 100.
SCHEMATIC [TRUE|FALSE]
Specifies that the output be a skeleton frame with no hydrogen atoms or aromatic bonds. Default is false.
SMILES [valid SMILES string]
Indicates that the input is a SMILES string.
SMIRKS [TRUE|FALSE]
Indicates that the input is a general reaction that may contain SMARTS expressions for atoms. Default is false.
TDT [valid TDT string]
Indicates that the input is a tdt.
WIDTH [PIXELS]
Specifies output width. Default is 400.
XSMILES [TRUE|FALSE]
Specifies that output be in XSMILES (kekule) format. Default is false.
ERRORLEVEL [INTEGER]
Sets minimum level for errors to be reported along with more serious errors. Possible values are: 
     0  No messages
     1  Might be of interest but not an error
     2  Something abnormal; may require attention
     3  Requested operation cannot be carried out
     4  Serious error; program cannot continue

Return Value

getDepiction returns a blank string if it does not succeed. In addition, it returns a set of error messages if the errorlevel is not set to 0.

Related Topics

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