Technical Documentation => File Extensions => ASCII Data Format

ASCII Data Format


MOL File - SDF File - ASD File - SDG File

Description

Three different ASCII files can be used to import and export of data to SciDex. ASCII files have the advantage, that they can be written and edit with a word processor, but the import is slow.

MOL-File

The MOL file format is defined by MDL (Molecular Design Ltd). A MOL file can describe a chemical structure, but no properties and references. For further detail, see the manual 'MDL CTfile Formats' provided by MDL.

SDF-File

The SDF file format is defined by MDL (Molecular Design Ltd). A SDF file can contain multiple compounds together with properties and references. For further detail, see the manual 'MDL CTfile Formats' provided by MDL.

ASD-File

The ASD-File is a format defined for SciDex to allow input of data by a very simple text file.

A record is described by lines; different records are separated by empty lines. The lines itself are composed by a field name, a space and the content of the field. Valid field names are Compound field names, reference field names and property field names defined by the users. Property lines may by be in the same record than the compound fields. Property lines may also contain the specific reference number.

SDG-File

The SDG-File is used for numeric tables.

The SciDex-GraphTool can read ASCII data sets with the filename extension “.sdg” and the following data set structure:

First insert a text for the graph title.

In the next line insert the names of all variables. Notes should be typed always in the last column of the data set as shown in the following example. The length of the notes string is limited to eight characters.

Insert all the data as shown in the following example, use white space as delimiter between columns:

Graphtitle
y-axis	x-axis	Note
1	10	A12
2	20	A12
3	10	B23
4	30	C34
5	10	D35
6	40	A12
7	10	A12
8	30	C34

If you want to insert a formula you have to use the following form:

Graphtitle
y-axis-Title x-axis-Title
Formula y=39.83-0.121*(T-117)
Min 100
Max 135
Note Text
Step 1
deg

Do not forget: Formula, Min and Max are necessary keywords for the formula input! The keyword Note is for notes and the keyword Step gives the stepwidth. rad stays for radian and deg for degrees.

Use a blank line to separate different formulas, formulas and data sets or several data sets in one data file. But do not add any blank lines at the end of the data set, this may cause an error!

In the first line of a data set you can insert a preselection of the graph style. Use the keyword #Style: and insert the style. Graph Tool accepts the following abbreviations:

2d for 2dimensional and 3d for 3dimensional graphs; linesp, spect, lisp, line, curve, cuar, area, hist, posy, point and sym for the style.

If you insert a ? instead of a value the SciDex-Graph Tool uses a default value (2E307).

The easiest way for editing data is to use the SciDex-GraphTool data editor. See New Graph ... . But nevertheless you can use any data editor you like to edit your data.

Examples

CN benzene
RN 71-43-2
MeltingPoint 6

CN phenol
RN 108-95-2
MeltingPoint 40


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