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Author Archives: Dan Gezelter
Converters and Calculators
A collection of calculators and converters that run in your web browser. Find Converters and Calculators at: http://ostermiller.org/calc/
Posted in Measurements and Units
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Chemistry::MolecularMass.pm
A Perl module for calculating molecular mass of chemical compounds. Find Chemistry::MolecularMass.pm at: http://www.cpan.org/modules/by-module/Chemistry/
Posted in Chemistry
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QUALEX-MS
QUick ALmost EXact Maximum Weight Clique/Independent Set Solver based on the Motzkin-Straus QP formulation Find QUALEX-MS at: http://www.stasbusygin.org/
Posted in Optimization
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XVibs
Posted in Molecule Viewers and Editors
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SciGraphica
Scientific Graphics and Data Manipulation. A WYSIWYG scientific graphics generator with publication quality PostScript output Find SciGraphica at: http://scigraphica.sourceforge.net/
Posted in 2D Plotting
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KSEG
KSEG is an open-source Linux program for exploring Euclidean geometry. You create a construction, such as a triangle with a circumcenter, and then, as you drag verteces of the triangle, you can see the circumcenter moving in real time. Of … Continue reading
Posted in Geometry
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TheRate
TheRate stands for Theoretical Rates. TheRate allows thermal rate constants for unimolecular and bimolecular gas-phase reactions to be calculated directly from an electronic structure molecular orbital and density functional theory. Find TheRate at: http://therate.hec.utah.edu/
Posted in Theoretical and Computational
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Viewmol
Viewmol is an open source graphical front end for computational chemistry programs. It is able to graphically aid in the generation of molecular structures for computations and to visualize their results. Find Viewmol at: http://viewmol.sourceforge.net/
Posted in Molecule Viewers and Editors
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VEGA
Visualization / Drug Design tool using standard packages. Find VEGA at: http://users.unimi.it/~ddl/vega/index.htm
Posted in Biophysical
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XLOGP
XLOGP is a method which can calculate the logP value for an organic compound from its topological structure Find XLOGP at: http://mdl.ipc.pku.edu.cn/drug_design/work/xlogp.html
Posted in Biochemistry
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