|
 Application Catalog |
CSR
|
The Combined SDM/RMS algorithm for spatial alignment of two molecules.
|
Category: Life Sciences
Sub Category: Computational Chemistry
Publisher: Michel Petitjean
Date Published: 1998
Version: 1.0
Pricing: License,free
Runtime: $1/CPU-hr.
What is a CPU-hr.?
A CPU-hr. is the aggregate CPU time spent across all machines, rounded up to the nearest hour (e.g., a task running on 1,000 CPUs for one minute = 1,000 CPU minutes or approximately 17 CPU hours, costing you only $17).
|
Key Features
 |
- Results provide new coordinates of the optimally rotated and translated second molecule.
- CSR will perform a general search for similar "clouds" of coordinates between two sets of coordinates.
- For convenience, the user is allowed to input three parameters, namely the minimal number of atoms, the maximal RMS deviation and a tolerance to retain the final motif only when it satisfies the conditions associated with them.
|
Description |
This algorithm performs iteratively the search of the maximal substructure of a collection of N atoms (the query) and a target structure (the target). CSR reads the Cartesian coordinates of two molecules, then optimally rotates and translates the second molecule onto the first molecule to find the maximal common 3D motif, independent of any parameter.
|
Technical Information |
The two input molecules should be combined into a single file prior to execution.
The number of atoms is currently limited to 15000 for each molecule. The source has to be recompiled to read larger molecules.
The computing time is roughly proportional to the product n1*n2 of the number of atoms of the two molecules, and proportional to the number of iterations (reading and writing files not included). |
Publisher Information |
Michel Petitjean
DSV/iBiTec-S/SB2SM (CNRS URA 2096), CEA Saclay, bât. 528
91191 Gif-sur-Yvette Cedex, France.
|
Pricing and Payment Information |
License: Free
Order Information |
Support: |
Email Support |
 See All Applications
|
JOIN NOW*
Get 20 CPU-hours for free!
Limited time only
*International Access - now available in 25 countries.
25 Countries
United States, Australia, Austria, Belgium, Canada, China, Czech Republic, Denmark, Finland, France, Germany, Greece, Hungary, India, Ireland, Italy, Japan, Netherlands, New Zealand, Poland, Portugal, Singapore, Spain, Sweden, and the United Kingdom.
Please fill out our form to be informed when service is available in your region.
|
