Search Results for "compound"
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Showing 18 open source projects for "compound"
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Chem-Parser
Molecule Sketcher and Immediate Parser to Excel, .SMI and 3D SDF
Chem-Parser is an intuitive and efficient utility designed to streamline the data curation process for QSAR (Quantitative Structure–Activity Relationship) modeling and cheminformatics workflows. This versatile tool allows users to draw chemical structures, parse multiple SMILES strings, and automatically populate a structured table with associated compound names and custom-defined value tags such as biological activity or physicochemical properties. By enabling rapid structure-to-data mapping, Chem-Parser significantly reduces manual effort in dataset preparation, ensuring consistency and accuracy across large compound libraries. Whether you're building predictive models or managing compound repositories, Chem-Parser offers a user-friendly interface and high-throughput parsing capability that makes it an indispensable addition to any researcher's toolkit. ... -
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RetroScheme- Get Your Retrosynthesis
- RetroScheme is used for molecule sketching and retrosynthesis
RetroScheme was specifically designed to help Chemists in knowing potential starting material through retrosynthetic analysis. The App is basically a GUI wrapper for the library Aizynthfinder from Astrazeneca.. - The App is coupled with molecular sketching tool to sketch your compound - This was made to be easy for the user and can be used endlessly to assist in potential new drug synthesis -
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Aestel
Applications for data management
"Information is data in action", and, consequently, having good quality data is essential. The AESTEL package contains two highly configurable applications for data management: A data loader and a reporting application, i.e. DataLoader and AEREA, respectively. The data loader application applies user-defined instructions to validate, process and load data. The reporting application provides a query builder and spreadsheet template designer. Both applications work with any relational data... -
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VDT - Visual Disk Test : performs I/O tests on files, partitions, and/or disks with visual feedback/follow-up, offering flexible test area selection by size, location, percent, or combinations thereof, plus test duration control by time or size.
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Tux Math Scrabble
12÷16×3=9÷4
Latest version 0.9.1 runs on Python3. Date: June 15, 2023 Online/touch-screen version: https://www.asymptopia.com/tuxmathscrabble/ Encourages kids to construct compound equations and consider multiple abstract possibilities. -
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Toxmatch
Exploring chemical similarity
...The core functionalities include the ability to compare datasets based on various structural and descriptor-based similarity indices as well as the means to calculate pair wise similarity between compounds or aggregated similarity of a compound to a set. -
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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 freely available as well. This software is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY. ...
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ChelomEx
Isotope assisted discovery of metal chelating agents from LC-MS data
ChelomEx identifies chromatographic features of metal complexes and associated free ligands or other related adducts in high-resolution LC-MS data. A built-in graphical user interface and compound library aid in the efficient evaluation of the results. If you use ChelomEx for your research, please cite our Analytical Chemistry paper that describes the software (http://dx.doi.org/10.1021/ac503000e). To comment, send bug reports or suggestions for additional features to be implemented in future versions please send me a message. ... -
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FMFilter
Fast Model Based Variant Filtering Tool
...We provide an efficient filtering tool for next generation sequencing data produced by genetic disease studies. FMFilter allows to choose one of the inheritance models (recessive, dominant, compound heterozygous and de novo), the affected and control individuals to design the filtering mechanism. It provides an environment of analyzing these cases by removing the requirement of advanced computer techniques. It has the capability to filter with control individuals and eliminate the majority of the false alarms specific to a population. ... -
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CS Miner
A tool for Navigating in Chemical Space
CS-Miner stands for Chemical Space Miner and is a software tool for navigating in chemical space of compound databases. It helps for deriving appropriate classification models and performing virtual screening. Download it via: http://csminer.com/csm/?p=7 A quick tutorial is available through: http://csminer.com/csm/?p=8 -
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Automatic Compound Processing (AuCoPro)
Automatic compound splitting and semantic analysis of compounds
...Specifically, we will explore the possibility to create new knowledge about closely-related languages, and efficiently develop additional, more advanced resources for (a) compound segmentation; and (b) the semantic analysis of compounds; as such, the project will be divided into two interrelated subprojects, to be executed simultaneously. The focus in this project will be on Afrikaans (with Dutch as the closely-related, well-sourced language), which will lay grounds for future work on other closely-related language pairs. -
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math toolkit
A C++ and Python library for finance, statistics and linear algebra.
A lightweight C++ and Python library for finance, statistics and linear algebra. Finance features include compound rate present/future value, annuity, various present/future value coefficients ... Statistics features include mean, median, variance, standard deviation, covariance, correlation, linear regression, probabilities and random variates of various distributions ... Linear algebra features include matrix arithmetic, inverse, determinant, rank, linear system solution, lu/qr decomposition, svd, eigen values/vectors ... ... -
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Chemistry Helper
A simple easy to use chemistry helper!
This application is intended to help students with the basics of chemistry. It can solve basic gas laws equations, and find the molar mass of a compound or element. These tasks allow students to cut the repetition out of basic chemistry. -
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A GUI to calculate chemical compound characteristics along with their Neutron and X-Ray Scattering Length Densities. Comes as standalone package for Windows, Linux and MacOS (in the future).
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ChiBE
Chisio BioPAX Editor
ChiBE (Chisio BioPAX Editor) is an open source pathway editor for biological pathways in BioPAX format. ChiBE converts BioPAX graphs into process diagrams where complexes and compartments are represented with compound nodes. !!! For latest version, please see !!! http://code.google.com/p/chibe -
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Multi-functional batch sequence aligner incorporating Needleman-Wunsch, Smith-Waterman and Oommen-Kashyap algorithms along with compound alignment of secondary sequences.
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...The programs main features are: * Get information about an element * Calculate the amount of moles of an element * Calculate the Empirical and Molecular formulas of a compound
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Verdantium is an OpenDoc-like compound-document framework, and an open-source alternative to frameworks underlying OpenOffice, StarOffice, Corel Office, and Microsoft Office. Written in JUndo / Java JFC/Swing/Java-2D See http://verdantium.blogspot.com/
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