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 Application Catalog |
QCM (Quantitative Chirality Measure of a conformer)
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QCM software calculates CHI (normalized parity divergence), DSI (whether the set flattens when immersed in higher dimensions) and COR (graph theoretic symmetry elements).
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Category: Life Sciences
Sub Category: Computational Chemistry
Publisher: Michel Petitjean
Date Published: 1999
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).
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Key Features
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- QCM software delivers CHI, rigorous quantitative geometric parity divergence, from a Cartesian coordinate list.
- QCM's results are independent of input file format.
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Description |
QCM reads the Cartesian coordinates of a conformer. It computes both the chiral index CHI and the direct symmetry index DSI. It also computes COR, the total number of correspondences, followed by the two sequential numbers of the optimal correspondences associated respectively to CHI and DSI. The connex components of molecules are treated separately. The isomorphisms of the graph (onto itself) associated to each connex component are enumerated. The isomorphisms are called "correspondences" or "permutations."
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Technical Information |
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 related to the value of PROFEX, which depends on the number of graph isomorphisms rather than the size of the molecule. E.g., the graph associated to H2O has two isomorphisms and the graph associated to NH3 has six isomorphisms.
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Publisher Information |
Michel Petitjean
DSV/iBiTec-S/SB2SM (CNRS URA 2096), CEA Saclay, bât. 528
91191 Gif-sur-Yvette Cedex, France.
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Pricing and Payment Information |
License: Free
Order Information
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Support: |
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