Search Results for "es1-2016-pl"
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Showing 10 open source projects for "es1-2016-pl"
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This project aims at creating an open source chemistry plugin / cartridge for the relational database system Oracle. Free Oracle chemistry cartridge.
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WavePacket (C++/Python)
Time-dependent simulation of open and closed quantum systems
WavePacket is a program package for numerical simulation of quantum-mechanical wavepacket dynamics of distinguishable particles. It can be used to solve single or coupled time-independent or time-dependent (linear) Schrödinger and Liouville-von Neumann-equations. Optionally accounting for the interaction with external electric fields within the semiclassical dipole approximation, WavePacket can be used to simulate modern experiments involving ultrashort light pulses in photo-induced physics... -
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RMGDFT
Real Space Multigrid based electronic structure code.
.../2016. Sources and binaries are available. RMG is a density functional theory (DFT) based electronic structure code that uses real space grids to represent wavefunctions, charge densities and ionic potentials. Designed for scaleability it has been run successfully on systems with thousands of nodes and hundreds of thousands of CPU cores. It is currently under active development and contributions are gladly accepted. -
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In silico fragmentation evaluation
Comparative analysis of open source in silico fragmentation tools
We compared the performance of four publicly available in silico fragmentation tools that help in structure elucidation of metabolites (MetFrag, CFM-ID, MAGMa+ and MS-FINDER). Using the output of these tools we developed a voting/consensus model which is combining, re-ordering and re-ranking the candidates file and increases the correct hit percentage. We used 520 compounds from the 2016 CASMI challenge with 312 compounds for training and 208 compounds for validation purposes. -
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orthos
Simulation of EPR spectra of nitroxide biradicals
The program Orthos is developed to performed simulation (including nonlinear least-squares fitting) of EPR spectra of nitroxide biradicals. The program capabilities include simulation of rigid-limit and slow-motional spectra, of both isotropic and aligned samples. The spectra of multiple paramagnetic species, both bi- and monoradicals can be modeled. NB: Please note that now (as of Nov 2016) the distribution is being updated so that to improve reliability, OS-universality, and the quality... -
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ChelomEx
Isotope assisted discovery of metal chelating agents from LC-MS data
... in future versions please send me a message. The current version ChelomEx 1.2 from 06 January 2016 includes the following changes to the original version (ChelomEx 1.0): - function to filter discovered isotope patterns after the first analysis step (isotope pattern search), accessible in the Isotope Pattern toolbar (v1.2) - updates for compatibility with MatLab versions after 2014b (v1.2) - siderophore database update (v1.1) - can now also analyze negative mode data (v1.1) - bug fixes (v1.1) -
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orbkit (Moved to Github)
A Modular Python Toolbox for Cross-Platform Post-Processing of Quantum
... cite it as follows: Gunter Hermann, Vincent Pohl, Jean Christophe Tremblay, Beate Paulus, Hans-Christian Hege, and Axel Schild, "ORBKIT: A Modular Python Toolbox for Cross-Platform Postprocessing of Quantum Chemical Wavefunction Data", J. Comput. Chem. 2016, DOI: 10.1002/jcc.24358. orbkit's documentation can be found at http://orbkit.github.io/ -
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Databases to aid Metabolomics projects providing storage functionality for raw and preprocessed data, and integration with existing data analysis environments.
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Protein Data Bank transformed into an SQL database with a very powerful search engine and a rich web interface. The engine combines chemical, sequence and 3D structure searches. The interface provides statistics, sequence and 3D structure alignments.
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This project going to develop a thermodinamical server for chemical simulation, equip design, scientific module for other aplication or chemical education. Also the thermo server is developed to complete the project of chemical simulation Sim42.Spanish
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