MacResearch

Description:
Converts ChemDraw files to TIFF format for publication

Author's Email:
swain@mac.com

Author's Homepage:
www.macinchem.org

Script File:
Convert_ChemDraw_to_TIFF.zip (9.18 KB)

Description:
combo -[pc]
Perform combinatoric transformations on a list of elements
separated by newline. Input may be a filename, or '-' to
read from STDIN. Combinations/Permutations are written to
STDOUT, one per line, with elements separated by tab.
Options:
-p permute list; this is the default behavior
-c combine list; this parameter requires an integer value
for how many of the list elements should be included
in the combination

Author's Email:
allenday@ucla.edu

Author's Full Name:
Allen Day

Author's Homepage:
http://search.cpan.org/~allenday

Script File:
combo.gz (746 bytes)

Description:
A MPI-2 version of compsort. Tested on a heterogeneous mac cluster using MPICH2. More information and instruction can be found in the comment section at the beginning of the code.

Author's Email:
paul_a_wilson@mac.com

Author's Full Name:
Paul A. Wilson

Author's Homepage:
http://homepage.mac.com/paul_a_wilson/

Script File:
compsort-mpi2.c.tar.gz (10.07 KB)

Description:
This is a simple shell script that prepares input files for the quantum chemistry package ADF (http://www.scm.com), and submits a serial job with Xgrid. The script could also be used as a basis for writing Xgrid submission scripts for other quantum chemistry packages.

Author's Email:
drewmccormack@mac.com

Author's Full Name:
Drew McCormack

Author's Homepage:
http://www.maniacalextent.com

Script File:
xgrid_adf_submit.sh.zip (720 bytes)

Description:
An applescript for chemdraw, that sends a selected structure to moe (http://www.chemcomp.com/) and generates a 3D structure, needs to be stored in the Chemdraw folder with the other chemdraw scripts.

Author's Email:
drc@macinchem.fsnet.co.uk

Author's Full Name:
chris

Author's Homepage:
www.macinchem.fsnet.co.uk

Script File:
Send_to_moe.scpt.zip (2.9 KB)