Search Results for "molecules" - Page 2
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Showing 123 open source projects for "molecules"
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cdview
"cdview" is a visualization soft for molecular simulation
"cdview" can visualize coordinates of particles, such as atoms and molecules in molecular simulation. -
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ATLAS_mPBPK
Modeling and Simulation of mPBPK models
ATLAS mPBPK is a MATLAb-based tool for modeling and Simulation of minimal Physiology Based Pharmacokinetic (mPBPK) models of small and large molecules. The tool enables the users to perform: i) PK data visualization, ii) simulation, iii) parameter optimization, and iv) local sensitivity analysis (SA) of mPBPK models in a simple and efficient manner. -
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ForceGen
Derives force constants from Gaussian QM for Gromacs MD
... the second order tensor of the Hessian from molecular fragments. The output has been made compatible with the Gromacs topology format. Examples of use include the derivation of bond force constants and equilibrium values for: -bonded metals in protein active sites -modified amino acids -small molecules/drug molecules A zip of examples files can be found by following the "Browse All Files" link. Written by Dr Anthony Nash (Oxford) Supported by Dr Thomas Collier, Prof Helen Birch & -
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MoCalc2012
GUI for MOPAC, DFTB+, GAMESS, Firefly, NWChem, ORCA and PSI4
MoCalc2012 is a simple, efficient Graphical User Interface for MOPAC, DFTB+, GAMESS(US), Firefly, NWChem, ORCA and PSI4. -
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Polluted gases Estimator
Create, estimate and analyses gas pollutants and the possible costs
..., which results in packaged CO2 or any other gases, without worrying about gas dilution and intrusion processes which more complicated and costly also are not well investigated, that is a setback for many CO2 technology. The SPS technology consists of single device called Gas Purification machine. The design of Gas Purification system do not allow the conventional filtration of the gases instead let particulates and molecules to try and find the way out with specific pressure and resistances. -
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SMSD
SMSD is a Java based software library for calculating MCS.
SMSD is a Java based software library for calculating Maximum Common Subgraph (MCS) between small molecules. This will help us to find similarity/distance between two molecules. MCS is also used for screening drug like compounds by hitting molecules, which share common subgraph (substructure). -
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Distribution of Solution Conformations (DISCON) is a software package designed for determining the major solution conformations of organic molecules or small peptides based on NMR experiments. Copyright 2011 University of Pennsylvania
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BioPPSy
A biochemical property prediction system
Computationally predicts the pharmacokinetic properties of drug candidates using Quantitative Structure Property Relationships (QSPR) modelling. Assembles a set of tools and databases for predicting the physical properties of small molecules. The program models a given property's dependence on a collection of molecular and structural descriptors using a training set of molecules. Neural networks and support vector regression are available, as well as linear models. The models generated... -
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rDock
A Fast, OpenSource Program for Docking Ligands to Proteins and N.Acids
rDock is a fast and versatile Open Source docking program that can be used to dock small molecules against proteins and nucleic acids. It is designed for High Throughput Virtual Screening (HTVS) campaigns and Binding Mode prediction studies. rDock is mainly written in C++ and accessory scripts and programs are written in C++, perl or python languages. The full rDock software package requires less than 50 MB of hard disk space and it is compilable in all Linux computers. Thanks to its design... -
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MetExpert is an expert system to assist users with limited expertise in informatics to interpret GCMS data for metabolite identification without querying spectral databases
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AmberAnalysis
Command-line tools for analyzing Amber Molecular Dynamics simulations.
A suite of command-line tools for analyzing chemically relevant features of an Amber Molecular Dynamics simulation. Can detect the position of a planar interface between two substances and plot density relative to that interface for atoms of an arbitrary type, name, charge, or residue. Orientation of three-atom residues (such as water) may be calculated and plotted. Uses parallel processing to detect hydrogen bonds, and can produce a bonding profile. Output files can be displayed as graphs... -
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AutoGrow
AutoGrow 3.1 is an evolutionary algorithm that optimizes candidate lig
... process. By carefully crafting chemically feasible druglike molecules, we hope that AutoGrow 3.1 will help supplement the chemist's efforts. -
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E-Plater
The firmware for the PIC18F2XK22 to do pulsed electroplating
"E-plater" is a device that was specially developed by Engenharia Caseira (engenhariacaseira.com.br) to make pulsed and reversed pulsed electroplating (PED). Research shows that molecules on the surface of electrically deposited material using direct current are sometimes disorganized which can result in uneven surface and color. It is possible to control the composition and thickness of the deposited layer in an atomic order by configuring the amplitude and width of a pulse. The pulses... -
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ROP : Read origin protocol
ROP is a computational protocol to discover the source of all reads
ROP is a computational protocol aimed to discover the source of all reads, which originate from complex RNA molecules, recombinant antibodies and microbial communities. The ROP accounts for 98.8% of all reads across poly(A) and ribo-depletion protocols, compared to 83.8% by conventional reference-based protocols. ROP profiles repeats, circRNAs, gene fusions, trans-splicing events, recombined B/T-cell receptor sequences and microbial communities. The ‘dumpster diving’ profile of unmapped reads... -
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Zika-RNAseq-Pipeline
An open RNA-Seq data analysis pipeline tutorial
... configuration overhead. The pipeline enables the extraction of knowledge from typical RNA-seq studies by generating interactive principal component analysis (PCA) and hierarchical clustering (HC) plots, performing enrichment analyses against over 90 gene set libraries, and obtaining lists of small molecules that are predicted to either mimic or reverse the observed changes in mRNA expression. -
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The software can be used to co-localize spots in 2 or 3 movies containing single molecule fluorescence data with surface immobilized molecules. If movies are taken on more than 1 camera, offset files can be made and then used to warp one of the movies (or two of the movies if working with three). Time traces for identified spot triples and pairs can be subsequently viewed. The software was created at the University of Colorado Boulder by James Goodrich, with the help of Abigail Horn...
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Cartes
For all kinds of geometry transformations of molecules and crystals
功能： A. 晶体坐标变换 -分数坐标和直角坐标互转 -向ａ,ｂ,ｃ三个方向堆积i,j,k个晶胞 -按给定对称关系得出所有相关原子 -按空间群对称性由不等价原子推出晶胞内所有原子 -查看空间群信息及对称等价位置 -自动转换*.cif文件 B. 分子坐标变换 -按指定对称操作任意平移、旋转、反映或反演当前的坐标 - 将一组坐标的中心平移到原点 -自动点群识别 -自动调整分子取向，包括 1)自动将分子的主轴调整到x,y,z轴上 2)自动将分子的自定义的某个轴调整到自定义的另外一个轴上 C. 各种文件格式的转换 注：Windows Vista使用注意：将cartes.exe的兼容模式改成Windows XP，并从用“管理员运行模式” -
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Molecular Dreams
C++ High level framework thinked for javascript
..., Windows, Android and others. Finally and simplifying my thoughts, I could say, Variables and Procedures are Energy-Quantum, Objects are Atoms, Applications are Molecules, and so System is the Matter. -
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MS2Browser
LC-MS/MS data browser designed for siderophore analysis
MS2Browser is a tool for interactive pre-processing, analysis and visualization of LC-MS/MS data. Input is an mzXML file with centroided LC-MS/MS data. The program is written in MatLab and it was designed for the analysis of siderophores (iron transporting small molecules) in bacterial media. Some of the functionality and use of MS2Browser is described as part as an open-access book chapter: http://www.intechopen.com/books/applications-from-engineering-with-matlab-concepts/small-molecule-lc... -
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Crygr
Compare and visualize charge densities from various file formats.
This project is a small program using Qt for calculation and visualization of electron charge densities in crystals and molecules. It can create a 2D plane of charge densities or create a 1D representation of the charge densities along a given line, in both cases it can also export the graphical representations to various image formats. The program can import various file formats such as space 3D grids of charge density values, created in a quantum chemistry programs Gaussian, Crystal and VASP... -
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PingPongPro
Find ping-pong signatures like a pro
IMPORTANT NOTE: This project has been migrated to GitHub and is no longer maintained here. Please refer to: https://github.com/suhrig/pingpongpro Piwi-interacting RNAs (piRNAs) are a class of small non-coding RNAs, predominantly active in the germ line. There, they limit the detrimental effect of transposons on the genome. They do so by forming a complex with Piwi proteins. The complex binds and then cleaves mRNA molecules of active transposons. The resulting mRNA fragments induce... -
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MetaOpen
Metabolomics Bioinformatics Tools
...-mass spectrometry (LC-MS), and comprehensive two-dimensional gas chromatography-mass spectrometry (GCxGC/TOF-MS). Each type of analysis affords limited analyte coverage of molecules present in a patient sample and therefore provides only a partial molecular profile for an individual patient. These diverse analytical data must be integrated with advanced bioinformatics methods for accurate evaluation of health and detection of disease susceptibility. -
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RDKit
Open-Source Cheminformatics and Machine Learning
A collection of cheminformatics and machine-learning software written in C++ and Python. NOTE: the RDKit source code and downloads are now in github: https://github.com/rdkit/rdkit The core algorithms and data structures are written in C++. Wrappers are provided to use the toolkit from either Python or Java. Additionally, the RDKit distribution includes a PostgreSQL-based cartridge that allows molecules to be stored in relational database and retrieved via substructure and similarity... -
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Continuous time Markov chain (CTMC) can be used to describe describe the number of molecules and the number of reactions at any given time in a chemical reaction system. Gillespie algorithm is an important stochastic simulation algorithm, used to simulate each reaction track events of continuous time Markov chain in the number of collision frequency and collision time, but the computational cost is inevitably. In this project, Gillespie’s algorithm with rejection sampling introduces...