Search Results for "computational chemistry software" - Page 2
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Showing 92 open source projects for "computational chemistry software"
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Workalendar
Worldwide holidays and workdays computational toolkit
Worldwide holidays and workdays computational toolkit. Workalendar is a Python module that offers classes able to handle calendars, list legal/religious holidays and give working-day-related computation functions. This library is ready for production, although we may warn eventual users: some calendars may not be up-to-date, and this library doesn’t cover all the existing countries on earth (yet). -
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Open source steam property routines in C. Implements the IAPWS-IF97 steam tables from the International Association for the Properties of Water and Steam. Includes two-way property solvers and test suite. Can be used from C/C++, Fortran, Python, LabVIEW, Octave and ASCEND.
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ELECHEM & FARADAY (Electrochemical)
Simulation tool for electrochemical / electroplating parameters
...Professor Department of Chemistry Rajapalayam Rajus’ College Affiliated to Madurai Kamaraj University Rajapalayam, (TN) INDIA 626117 https://rrc.ac.in/images/faculty_info/2%20MKS.pdf -
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CEA Simplified
tkinter wrapper for NASA CEA focused in rocket chemistry explanations
CEA Simplified is a GUI for a released version of NASA's CEA program from the 1970s. It is similar to the rocketCEA library for python or the ProPEP GUIs in that it attempts to provide an updated tool for using the same underlying software, but it is more focused on being beginner friendly. -
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SBW (Systems Biology Workbench)
Framework for Systems Biology
The Systems Biology Workbench(SBW) is a framework for application intercommunications. It uses a broker-based, distributed, message-passing architecture, supports many languages including Java, C++, Perl & Python, and runs under Linux,OSX & Win32. It comes with a large number of modules, encompassing the whole modeling cycle: creating computational models, simulating and analyzing them, visualizing the information, in order to improve the models. All using community standards, such as... -
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SVoice (Speech Voice Separation)
We provide a PyTorch implementation of the paper Voice Separation
SVoice is a PyTorch-based implementation of Facebook Research’s study on speaker voice separation as described in the paper “Voice Separation with an Unknown Number of Multiple Speakers.” This project presents a deep learning framework capable of separating mixed audio sequences where several people speak simultaneously, without prior knowledge of how many speakers are present. The model employs gated neural networks with recurrent processing blocks that disentangle voices over multiple... -
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Battery Life Saver
Battery Life Saver can extend the life span of laptop batteries.
Battery Life Saver can extend the life span of laptop batteries. Using a Laptop Battery continuously by overcharging above 90% or by below 15%, reduces its life span. This light-weight .exe program, Battery Life Saver will alarm, on excess charging or discharging. Set the desired Battery Limit Percentage using the slider, say 50% and allow the Battery Life Saver to give alarm. It automatically detects, charging and battery status. For more advanced options, contact the... -
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TensorNetwork
A library for easy and efficient manipulation of tensor networks
TensorNetwork is a high-level library for building and contracting tensor networks—graphical factorizations of large tensors that underpin many algorithms in physics and machine learning. It abstracts networks as nodes and edges, then compiles efficient contraction orders across multiple numeric backends so users can focus on model structure rather than index bookkeeping. Common network families (MPS/TT, PEPS, MERA, tree networks) are expressed with concise APIs that encourage... -
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Cantera is a suite of object-oriented software tools for problems involving chemical kinetics, thermodynamics, and/or transport processes. It can be used from MATLAB, Python, C++, or Fortran.
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gradslam
gradslam is an open source differentiable dense SLAM library
gradslam is an open-source framework providing differentiable building blocks for simultaneous localization and mapping (SLAM) systems. We enable the usage of dense SLAM subsystems from the comfort of PyTorch. The question of “representation” is central in the context of dense simultaneous localization and mapping (SLAM). Newer learning-based approaches have the potential to leverage data or task performance to directly inform the choice of representation. However, learning representations... -
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Sparse Attention
"Generating Long Sequences with Sparse Transformers" examples
Sparse Attention is OpenAI’s code release for the Sparse Transformer model, introduced in the paper Generating Long Sequences with Sparse Transformers. It explores how modifying the self-attention mechanism with sparse patterns can reduce the quadratic scaling of standard transformers, making it possible to model much longer sequences efficiently. The repository provides implementations of sparse attention layers, training code, and evaluation scripts for benchmark datasets. It highlights... -
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APBS
Biomolecular electrostatics software
This software has moved to http://www.poissonboltzmann.org/. -
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Although mass spectrometry is well suited to identifying thousands of potential protein post-translational modifications (PTMs), it has historically been biased towards just a few. To measure the entire set of PTMs across diverse proteomes, software must overcome the dual challenges of covering enormous search spaces and distinguishing correct from incorrect spectrum interpretations. Here, we describe TagGraph, a computational tool that overcomes both challenges with an unrestricted string-based search method that is as much as 350-fold faster than existing approaches, and a probabilistic validation model that we optimized for PTM assignments. ...
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DEBay
Deconvolutes qPCR data to estimate cell-type-specific gene expression
DEBay: Deconvolution of Ensemble through Bayes-approach DEBay estimates cell type-specific gene expression by deconvolution of quantitative PCR data of a mixed population. It will be useful in experiments where the segregation of different cell types in a sample is arduous, but the proportion of different cell types in the sample can be measured. DEBay uses the population distribution data and the qPCR data to calculate the relative expression of the target gene in different cell types in... -
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Olex2 is visualisation software for small-molecule crystallography developed at Durham University/EPSRC. It provides comprehensive tools for crystallographic model manipulation for the end user and an extensible development framework for programmers. The project has been supported by Olexsys Ltd since 2010.
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Zhao
A compilation of "The Princely Party Relationship Network"
zhao is a repository that consolidates research, data, and insights related to Zhao, which is likely an individual’s research collection, notes, or curated resources on deep learning, AI, or computational topics (name and content context suggest specialized study). The project may include code examples, experiment results, references to academic papers, mathematical notes, and supporting scripts to explore specific ML methods, benchmarks, or theoretical findings. Because it aggregates content associated with Zhao, the repository functions as a personal or shared knowledge base for readers who want insight into a body of research rather than a traditional software library. ... -
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Open-source Python software library and GUI desktop environment for direct bioinformatic analysis of mass-spectrometry data through powerful scripting tools and interfaces to many machine data formats, database search engines, and peptide data formats. For a copy of the source code, check out our Github repositories: mzDesktop: https://github.com/MaxAlex/mzDesktop multiplierz: https://github.com/MaxAlex/multiplierz
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cnn-benchmarks
Benchmarks for popular CNN models
The cnn-benchmarks project is a collection of benchmarking scripts designed to evaluate the performance of convolutional neural networks across different hardware and configurations. It provides standardized implementations of popular CNN architectures, enabling developers to measure training speed, memory usage, and computational efficiency. The project focuses on reproducibility, allowing consistent comparisons between models and environments. It is particularly useful for testing GPUs and... -
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Collaborative Computing Project for NMR
Collaborative Computing Project for NMR (CCPN)
The Collaborative Computational Project for NMR (CCPN) provides tools and knowledge to maximise the impact of the biological NMR studies. The CCPN software facilitates data analysis and software integration. The project actively promotes the exchange of knowledge and provides training and best practices for the NMR community. CCPN also has a leading role in the development of a NMR data-sharing standard and coordination of NMR instrumentation proposals for RCUK and BIS. ... -
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nmr-nessy
NMR relaxation dispersion spectroscopy analysis software
NESSY is an open source software to analyse NMR relaxation dispersion data of either CPMG or R1p (R1rho) dispersion experiments. The graphical interface enables simple management of large experimental data sets and simple and automated analysis. NESSY automatically calculates effective transverse relaxation rate (R2eff) and performs model selection between different relaxation dispersion models. -
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LOOS
Analyze molecular simulation data
LOOS is a light-weight object oriented software library for creating new tools for analyzing molecular simulation data, written in C++. The main design goal is to allow casual programmers to easily implement new analysis methods. THIS PAGE IS NO LONGER UPDATED. Please see https://github.com/GrossfieldLab/loos for all recent developments -
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2DFLT
Program for Normalization, Averaging and Editing of In Situ Data Sets
2DFLT it is first out of two programs which allows implementation of Phase Sensitive Detection (PSD) and/or Modulated Enhanced Diffraction (MED) techniques on the in situ data. This software allows collecting individual data files from in situ experiment into one dataset. After that this data set can be visualized, edited, normalized and averaged. Resulted data can be saved as one flat file (FLT-format) which can be used for PSD/MED calculations via 2DMED software... -
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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... -
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mwetoolkit
THIS PROJECT MIGRATED TO https://gitlab.com/mwetoolkit/mwetoolkit3/
THIS PROJECT MIGRATED TO https://gitlab.com/mwetoolkit/mwetoolkit3/ The Multiword Expressions toolkit aids in the automatic identification and extraction of multiword units in running text. These include idioms (kick the bucket), noun compounds (cable car), phrasal verbs (take off, give up), etc. Even though it focuses on multiword expresisons, the framework is quite complete and can also be useful in any corpus-based study in computational linguistics. The mwetoolkit can be... -
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ccwatcher
A computational chemistry monitoring, parsing and plotting application
ccwatcher monitors the progress of computational chemistry calculations during runtime. It has both a GUI and a "Command Line Interface" to which it parses important output and plots SCF energies.
