MN.SPLIT/JOIN&MERGE - Splitting, Concatenation, and Merging of Chemical Files
SPLIT/JOIN&MERGE splits, concatenates and combines chemical files and data files.
Features & Functionality (SPLIT)
| Features | Description |
|---|---|
| input file format | SDFile |
| output file format | SDFile, the output can be redirected in a specified directory |
| speed and reliability | 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 & Functionality (JOIN)
| Features | Description |
|---|---|
| input file format | a list of SDfiles or a directory containing SDFiles |
| output file format | SDfile |
| 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) |
Features & Functionality (MERGE)
| Features | Description |
|---|---|
| input 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
Evaluation Version
A demo version is available on request free of charge. Please register yourself for our download area.
