MN.SPLIT, MN.JOIN, MN.MERGE: Splitting, concatenation, and merging of chemical files

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SPLIT/JOIN&MERGE

Splitting, concatenation, and merging of chemical files.

Features(SPLIT)

Features	Description
input file format	SDFile
output file format	SDFile, the output can be redirected in a specified directory
speed and reliability	JOIN: processes a data set of 100,100 small to medium-sized molecules in 577 sec on a 1.0 GHz workstation (6 ms/cpd, 100% conversion rate). SPLIT: processes a data set of 100,100 small to medium-sized molecules in 4288 sec on a 1.0 GHz workstation (43 ms/cpd, 100% conversion rate)

Features(JOIN)

Features	Description
input file format	a list of SDfiles or a directory containing SDFiles
output file format	SDFile

Features(MERGE)

Features	Description
input file format	structure: SDFile data: tab delimited text, dBASEIII, Sylk and Sybyl table file format
output file format	SDFile

User Interface

Command line interface supporting batch mode

System Requirements

Microsoft Windows NT/2000/XP
SUSE Linux (Release 8/9/10, Kernel 2.4/2.6 for x86, 32/64bit)
RedHat Linux (Release 8/9/Enterprise, Kernel 2.4/2.6 for x86, 32bit)
Sun SPARC, Solaris 2.9 or higher
Silicon Graphics, IRIX 6.5

Example(MERGE)

To illustrate the functionality of MERGE we take a SD structure file containing the first six alkanes.

To each structure of the structure file some properties stored in a separate file should be added.
Note that the property data must not be arranged in the same way as the structures.

MERGE generates a structure file including the six alkanes and their corresponding properties.

Additional Info

Downloadable PDFs

A demo version is available on request. Please register yourself for our download area.