Search Results for "calculation"
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Showing 38 open source projects for "calculation"
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GromacsProSuite
Graphical User Interface for Gromacs
This tool is an integrated graphical interface that simplifies molecular dynamics simulations using Gromacs. It provides a structured, tab-based environment to set up, execute, and analyze simulations data without complex command-line operations. The software automates tasks such as topology generation, solvation, ion addition, minimization, equilibration, and production runs while executing GROMACS commands in the background. Built-in monitoring tracks CPU, RAM, and disk usage to ensure... -
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relax
Molecular dynamics by NMR data analysis
The software package 'relax' is designed for the study of molecular dynamics through the analysis of experimental NMR data. Organic molecules, proteins, RNA, DNA, sugars, and other biomolecules are all supported. It supports exponential curve fitting for the calculation of the R1 and R2 relaxation rates, calculation of the NOE, reduced spectral density mapping, the Lipari and Szabo model-free analysis, study of domain motions via the N-state model and frame order dynamics theories using anisotropic NMR parameters such as RDCs and PCSs, the investigation of stereochemistry in dynamic ensembles, and the analysis of relaxation dispersion data. -
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The MolTools Java library provides tools for building applications that handle nucleotide sequence data. Features include sequence I/O, handling of lists/databases of sequences, calculation of Tm, and other utilities for sequence design.
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MzDOCK - Multiple Ligand Docking Tool
MzDOCK is A Virtual Screening Tool For Drug Discovery Research
- Molecular Docking Virtual Screening Tool To Aid In Drug Discovery Research. - Published in Wiley, Journal of Computational Chemistry . Link: https://onlinelibrary.wiley.com/doi/abs/10.1002/jcc.27390 - Developed with Synchronized functioning of Python and Batch scripts -Integerated With Pymol-open-source for visualizing interaction (PSE file) generated from MzDOCK - Integrated with Molecule Drawing Tool - JSME Editor - If you are facing any issues or for queries . Contact us -... -
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AMBIT:Chemical Structure DB&Web Service
Chemical structures database & machine learning with web services API
AMBIT offers a cheminformatics data management for chemical substances, structures and nanomaterials. Flexible structure, similarity and study queries storage, descriptor calculation and predictive models building via REST web services.User interface for creating read across assessment and generating reports, aligned with regulatory and industrial requirements. Command line applications also available. Integration with third party tools and databases. -
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GrowthRates
Calculate growth rates from microplate reader output
...GrowthRates is our software tool that simplifies the analysis of microplate reader output from microbial growth experiments without having to program in Python, R, or MATLAB. It automates the calculation of growth rate parameters, including rates, lag times, maximum population density. Manual calculation of those parameters requires at least 5 minutes per well, or 32 hours for a 384 well plate. GrowthRates completely analyzes growth parameters in all 384 wells in under 5 minutes. CGR2 (Compare Growth Rates) is a statistical program specifically designed to assess the results of a growth rate experiment that has been analyzed using the program GrowthRates. ... -
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GenForm
Generation of molecular formulas by high-resolution MS and MS/MS data
This is an open source implementation of molecular formula calculation by high resolution MS and MS/MS data as described in M. Meringer, S. Reinker, J. Zhang, A. Muller: MS/MS Data Improves Automated Determination of Molecular Formulas by Mass Spectrometry. MATCH Commun. Math. Comput. Chem. 65, 259-290, 2011. The software user manual is available here: https://www.researchgate.net/publication/307964728_MOLGEN-MSMS_Software_User_Manual Example MS and MS/MS data files for GenForm can be downloaded here: https://sourceforge.net/p/genform/code/HEAD/tree/trunk/data/ A first program call could look like this: GenForm ms=SinapinicAcidMs.txt msms=SinapinicAcidMsMs.txt exist out -
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Fusion Detection Pipeline
Fusion gene detection pipeline bundled into a Singularity container.
...Arriba and FusionCatcher are utilized for fusion calling. Our filtering pipeline uses read counts generated by FeatureCounts and insert size estimation by Picard Tools for calculation of our filtering metrics: Fusion Transcript Score (FTS). Further filtering is realized by a custom blacklist, our Promiscuity Score (PS) and Robustness Score (RS). Identified fusion genes are reported with evidence levels based on our filtering. This pipeline has been developed and optimized in a study of 806 AML patient samples (https://doi.org/10.3324/haematol.2021.278436). -
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dualword-chem
chemical viewer
chemical viewer written in C++ (Qt, RDKit) Source code: http://github.com/dualword/dualword-chem -
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MoPAC
The Modular Pipeline for the Analysis of CRISPR screens
To facilitate the comparison of gene essentialities in two or more cell samples, we propose MoPAC (Modular Pipeline for Analysis of CRISPR screens), a Shiny-driven interactive tool for differential essentiality analysis in CRISPR/Cas9 screens. For installation and usage instructions please refer to the wiki page. -
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Open Drug Discovery Toolkit (ODDT)
Modular and comprehensive toolkit for use in cheminformatics
...Most important and handy property of Molecule in ODDT are Numpy dictionaries containing most properties of supplied molecule. Some of them are straightforward, other require some calculation, ie. atom features. Dictionaries are provided for major entities of molecules. -
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TI2BioP allows mainly the calculation of topological indices (spectral moments) derived from inferred and artificial 2D structures of DNA, RNA and proteins being possible to carry out a structure-function correlation irrespective of sequence alignments. TI2BioP version 3.0 is a python platform with a graphical interface designed for Windows, Linux and Mac OS.
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MGF2MGF CH
Convert mgf mass values to their nearest elemental formula
...displays help information /w runs in windowed mode (the thing you are looking at now) /f anything following is a file you want to process. Things you should know: The elemental composition is not a sophisticated calculation. -
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This is a Python-based efficient implementation of several semantic similarity measures. The target is to enable fast and easy calculation of similarity between proteins and genes using the Gene Ontology (GO).
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PepDistiller
A software to validate the peptide identifications of Mascot results
In this study, we presented a quality control tool named PepDistiller to facilitate the validation of MASCOT search results. By including the number of tryptic termini, and integrating a refined false discovery rate (FDR) calculation method, we demonstrated the improved sensitivity of peptide identifications obtained from semitryptic search results. Based on the analysis of a complex data set, approximately 7% more peptide identifications were obtained using PepDistiller than using MASCOT Percolator. Moreover, the refined method generated lower FDR estimations than the percentage of incorrect target (PIT) fixed method applied in Percolator. ... -
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isiKnock
In silico knockouts for signaling pathways
...isiKnock is a software to automatically conduct and visualize in silico knockouts for signaling pathways (Hannig et al. 2019). isiKnock predicts the knockout behavior based on the calculation of signal flows at steady state. For an explanation of the concept of in silico knockouts, we refer to Scheidel et al. 2016 and Amstein et al. 2017. Hannig et al. (2019) isiKnock: in silico knockouts in signaling pathways, Bioinformatics, 35(5), 892–894 Amstein et al. (2017) Manatee invariants reveal functional pathways in signaling networks. ... -
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MAT-MECAS
Cell impedance analysis software.
MAT-MECAS is used for calculation of impedance parameters of a cell from recorded current responses elicited by bipolar voltage stimuli in a whole-cell patch-clamp experiment. The calculations are based on a FFT deconvolution procedure and on approximation of the reconstructed currents with a theoretical function. The impulse response of the signal path is necessary for the calculations. -
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datasw
datasw, a tool for rapid processing of HPLC-SAXS data.
Small-angle X-ray scattering (SAXS) in solution is a common low-resolution method which can efficiently complement high-resolution information obtained by crystallography or NMR. Sample monodispersity is key to reliable SAXS data interpretation and model building. Beamline setups with inline high-performance liquid chromatography (HPLC) are particularly useful for accurate profiling of heterogeneous samples. The program DATASW performs averaging of individual data frames from HPLC-SAXS... -
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We developed a systematic algorithmic solution for quantitative drug sensitivity scoring (DSS), based on continuous modeling and integration of multiple dose-response relationships in high-throughput compound testing studies. License: The DSS R-package is made available under the terms of the GNU General Public License, which means that the source code is freely available for use within other software, but if you alter the code and distribute it, you must make the new source code...
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detectMITE
Detection of Miniature Inverted Repeat Transposable Elements
...Rep. 6, 19688. http://www.nature.com/articles/srep19688 Ye C, Ji G, Li L, Liang C (2014) detectIR: A Novel Program for Detecting Perfect and Imperfect Inverted Repeats Using Complex Numbers and Vector Calculation. PLoS ONE 9(11): e113349. http://journals.plos.org/plosone/article?id=10.1371/journal.pone.0113349 [3] detectMITE user manual Please visit the Wiki page of this website. [4] detectMITE Q&A For Q&A, please visit the Blog page of this website. [5] Update history To see the update history, go to https://sourceforge.net/p/detectmite/wiki/UpdateHistory/ -
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An open-source implementation of our network-based target deconvolution approach, named target addiction score (TAS). License: The TAS R-package is made available under the terms of the GNU General Public License, which means that the source code is freely available for use within other software, but if you alter the code and distribute it, you must make the new source code freely available as well. This software is distributed in the hope that it will be useful, but WITHOUT ANY...
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MassWiz
Proteomics MS/MS database search engine
Open Source MS/MS algorithm with integrated target-decoy based FDR. Reference- http://pubs.acs.org/doi/abs/10.1021/pr200031z , Check out the wiki site for help and support - https://sourceforge.net/apps/mediawiki/masswiz/index.php?title=Main_Page -
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detectIR
Detection of Perfect and Imperfect Inverted Repeats
...Please visit website: http://bioinfolab.miamioh.edu [2] How to cite detectIR? Ye C, Ji G, Li L, Liang C (2014) detectIR: A Novel Program for Detecting Perfect and Imperfect Inverted Repeats Using Complex Numbers and Vector Calculation. PLoS ONE 9(11): e113349. http://journals.plos.org/plosone/article?id=10.1371/journal.pone.0113349 [3] detectIR user manual Please visit the Wiki page of this website. [4] detectIR Q&A For Q&A, please visit the Blog page of this website. [5] detectIR bug report You can report a bug as a Ticket request, or start a topic session in the Discussion webpage of this website... -
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InMethyl
Design of target-specific primers for bis. sequencing of CpG-islands
...InMethyl uses bowtie high-throughoutput aligner to identify potential mis-priming sites in the bisulfite treated or intact genome and then – undesirable potential PCR products. InMethyl provides a balance between various characteristics that allows to pick up primers in hard-to-study genomic regions. This balance is based on the calculation of scoring factor including primer pair specificity, nucleotide composition (sequence complexity), thermodynamic features (melting temperature, dimers dG etc.), presence of CpG-sites and other parameters. Users are intended to customize the desired or limit ranges of these values, as well as penalties for out-of-bounds values. ...
