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cclib

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  Analyzed about 11 hours ago

cclib is an open source library, written in Python, for parsing and interpreting the results of computational chemistry packages. The goals of cclib are: * to facilitate the implementation of algorithms that are not specific to a particular computational chemistry package * to provide a ... [More] simple and standard interface to the results of computational chemistry calculations, particularly those results that are useful for algorithms or visualisation * to maximise interoperability with other open source computational chemistry and cheminformatic software libraries [Less]

126K lines of code

14 current contributors

13 days since last commit

5 users on Open Hub

High Activity
5.0
 
0 Reviews
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Mostly written in JavaScript
Licenses: gpl
Tags cheminformatics chemistry computational_chemistry library molecular_science python quantumchemistry research

JChemPaint Applet and Swing Application

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  Analyzed about 1 hour ago

JChemPaint is a program for drawing 2D chemical structures like those found in most chemistry textbooks.

41.5K lines of code

0 current contributors

about 19 years since last commit

5 users on Open Hub

Inactive
4.0
   
1 Review
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Mostly written in XSL Transformation
Licenses: lgpl
Tags bio-informatics chemistry human_machine_interfaces java molecular_science text_processing unix_talk visualization

JOELib

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  Analyzed about 5 hours ago

JOELib/JOELib2 is a cheminformatics library which supports SMARTS substructure search, descriptor calculation, processing/filtering pipes, conversion of file formats, 100% pure Java, and interfaces to external programs (e.g. Ghemical) are available.

180K lines of code

0 current contributors

about 17 years since last commit

3 users on Open Hub

Inactive
4.5
   
1 Review
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Mostly written in Java
Licenses: gpl
Tags bio-informatics cheminformatics chemistry code framework java molecular_science research

Debian Science

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Claimed by Debian No analysis available

The main goal of the Debian Science project is to provide a system with all the most important free scientific software in each scientific field.

0 lines of code

0 current contributors

0 since last commit

3 users on Open Hub

Activity Not Available
4.0
   
0 Reviews
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Mostly written in language not available
Licenses: CoreSystemIV, Multiple_...
Tags astronomy biology chemistry computeralgebrasystem dataacquisition debian engineering geography gridcomputing logic mathematics maths 6 more...

COPASI

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  Analyzed about 24 hours ago

COPASI is a software application for simulation and analysis of biochemical networks and their dynamics.

2.9M lines of code

0 current contributors

27 days since last commit

3 users on Open Hub

Moderate Activity
0.0
 
0 Reviews
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Mostly written in C++
Licenses: Artistic_...
Tags biology chemistry computationalbiology differential_equations dynamics numericalmodeling optimization parameterestimation sbml sensitivity_analysis simulation stochastic

QuteMol

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  Analyzed about 7 hours ago

QuteMol is an open source (GPL), interactive, high quality molecular visualization system. QuteMol exploits the current GPU capabilities through OpenGL shaders to offers an array of innovative visual effects. QuteMol visualization techniques are aimed at improving clarity and an easier understanding ... [More] of the 3D shape and structure of large molecules or complex proteins. * Real Time Ambient Occlusion * Depth Aware Silhouette Enhancement * Ball and Sticks, Space-Fill and Liquorice visualization modes * High resolution antialiased snapshots for creating publication quality renderings * Automatic generation of animated gifs of rotating molecules for web pages animations * Interactive rendering of large molecules and protein (>100k atoms) * Standard PDB input [Less]

5.96K lines of code

0 current contributors

almost 17 years since last commit

2 users on Open Hub

Inactive
0.0
 
0 Reviews
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Mostly written in C++
Licenses: gpl
Tags 3d 3d_rendering bio-informatics bioinformatics c++ cheminformatics chemistry molecular_science research visualization

RMG - Reaction Mechanism Generator

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  Analyzed about 23 hours ago

RMG is an automatic chemical reaction mechanism generator that constructs kinetic models composed of elementary chemical reaction steps using a general understanding of how molecules react (currently limited to C, H and O atoms).

108K lines of code

0 current contributors

about 8 years since last commit

2 users on Open Hub

Inactive
0.0
 
0 Reviews
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Mostly written in Java
Licenses: mit
Tags automatic chemistry combustion java kinetics thermodynamics

RDKit

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  Analyzed 28 minutes ago

A collection of cheminformatics and machine-learning software written in C++ and Python.

1.27M lines of code

0 current contributors

about 20 hours since last commit

1 users on Open Hub

High Activity
0.0
 
0 Reviews
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Mostly written in C++
Licenses: BSD-3-Clause, gpl
Tags bio-informatics bioinformatics c++ cheminformatics chemistry chemoinformatics molecular_science python

Disa

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  Analyzed 36 minutes ago

1.19K lines of code

0 current contributors

over 16 years since last commit

1 users on Open Hub

Inactive
0.0
 
0 Reviews
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Mostly written in JavaScript
Licenses: No declared licenses
Tags blind chemistry education mathematics mathml physics python wxwidgets

m-a-d-n-e-s-s

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  Analyzed 1 day ago

MADNESS provides a high-level environment for the solution of integral and differential equations in many dimensions using adaptive, fast methods with guaranteed precision based on multi-resolution analysis and novel separated representations. There are three main components to MADNESS. At the ... [More] lowest level is a new petascale parallel programming environment that increases programmer productivity and code performance/scalability while maintaining backward compatibility with current programming tools such as MPI and Global Arrays. The numerical capabilities built upon the parallel tools provide a high-level environment for composing and solving numerical problems in many (1-6+) dimensions. Finally, built upon the numerical tools are new applications with initial focus upon chemistry, atomic and molecular physics, material science, and nuclear structure. Please look in the wiki for more information and project activity. Getting the sourceAnonymous, read-only source checkout: svn checkout http://m-a-d-n-e-s-s.googlecode.com/svn/local/trunk m-a-d-n-e-s-s-read-onlyDevelopers, please see the wiki Subversion page for instructions. Underneath the hoodIf you would like a glimpse at what's going on under the hood have a look at this call graph generated using the Google perftools. It nicely shows how work is funneled through the task-queue and how about 50% of the time is spent in the optimized matrix routines. The calculation computed the energy and gradient for di-nitrogen using the local density approximation on a two-core Thinkpad x61t. FundingThe developers gratefully acknowledge the support of the Department of Energy, Office of Science, Office of Basic Energy Sciences and Office of Advanced Scientific Computing Research, under contract DE-AC05-00OR22725 with Oak Ridge National Laboratory. The developers gratefully acknowledge the support of the National Science Foundation under grant 0509410 to the University of Tennessee in collaboration with The Ohio State University (P. Sadayappan). The MADNESS parallel runtime and parallel tree-algorithms include concepts and software developed under this project. The developers gratefully acknowledge the support of the National Science Foundation under grant NSF OCI-0904972 to the University of Tennessee. The solid state physics and multiconfiguration SCF capabilities are being developed by this project. The developers gratefully acknowledge the support of the Defense Advanced Research Projects Agency (DARPA) under subcontract from Argonne National Laboratory as part of the High-Productivity Computer Systems (HPCS) language evaluation project. [Less]

484K lines of code

7 current contributors

1 day since last commit

1 users on Open Hub

Moderate Activity
0.0
 
0 Reviews
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Mostly written in C++
Licenses: gpl
Tags c chemistry computation computing cplusplus framework high-performance math numerical parallel petascale physics 3 more...