Search Results for "sql command line" - Page 6
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Showing 139 open source projects for "sql command line"
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GLARE is a library and a software for product based optimization of reagent lists in the context of a chemical combinatorial library design. Large virtual combinatorial libraries containing 10^12 products have been optimized within a second.
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mySQL db app that stores chemical structures, calc. descriptors and property values. It has a descriptor calculator and a method that filters descriptors correlated with property values. Easy to plug-in your descriptor calc. Ideal for QSAR specialists!
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The Periodic Tables Package is an advanced suite of applications for both Windows and Linux that allow chemists and students alike to use the Periodic Table on their computers.
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Plotamber is a Perl script for an easy and automated plotting of properties derived from molecular dynamics or minimization calculations done with Amber, NAMD or Charmm.
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runsbml - Pathway Simulation Tool emulates the dynamics of biological pathways by calculating concentrations of biochemical compounds at different times and conditions.
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CHIMP aims to provide a complete suite of tools for the investigation and modeling of chemical systems. It currently is able to parse chemical reaction mechanisms and run kinetic Monte Carlo simulations on the reacting system.
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lazar (Lazy Structure-Activity Relationships) is a tool for the prediction of toxic activities of chemical structures.
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MOLecular weight and atomic COMPosition calculator. Runs in simple command-line or web interface (as CGI). A visual Tk interface is planned.
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The program fuses 2 sets of molecules. It tries different relative positions of molecules before binding them, so that there is no or minimal intersection in the resulting molecule. The atom to be fused in a molecule is labeled with an R symbol.
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md-utils
Utilities to analyze molecular dynamics data
md-utils is a set of command line tools written in C designed to perform certain operations and analysis on the molecular dynamics data. The supported operations involve trajectory coordinate transformation to the COM system, Cartesian coordinate transformation to selected internal coordinates and to projected normal mode coordinates, trajectory merging, selecting subsets of trajectory frames, selecting subsets of atoms, permuting atoms, etc. -
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The platestats software aims to provide a convenient solution for analyzing the results of biological assays performed in 96- and 384-well plates.
