Molecular Science Software

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Molecular Science Software

  • 2018 Thomson Reuters Top 100 Global Tech Leaders 2018 Thomson Reuters Top 100 Global Tech Leaders Icon
    2018 Thomson Reuters Top 100 Global Tech Leaders Icon

    See how tech-sector leadership is being redefined in today’s complex business environment.

    21st century technology-sector leadership requires not only optimal financial performance but also attention to many other factors, including management and investor confidence, risk and resilience, legal compliance, innovation, environmental impact, social responsibility, and reputation. Successfully managing these areas may determine which tech companies have the fortitude to succeed in the future. Here’s to those that made the list.
    Who are today’s top global tech leaders?
    Read the report
  • Avogadro Icon

    Avogadro

    An intuitive molecular editor and visualization tool

    Avogadro is an advanced molecular editor designed for cross-platform use in computational chemistry, molecular modeling, bioinformatics, materials science and related areas. It offers a flexible rendering framework and a powerful plugin architecture.

  • Bowtie

    Bowtie, an ultrafast, memory-efficient short read aligner for short DNA sequences (reads) from next-gen sequencers. Please cite: Langmead B, et al. Ultrafast and memory-efficient alignment of short DNA sequences to the human genome. Genome Biol 10:R25.

  • APBS Icon

    APBS

    APBS is a software package for the numerical solution of the Poisson-Boltzmann equation, a popular continuum model for describing electrostatic interactions between molecular solutes over a wide range of length scales. <http://www.poissonboltzmann.org/>. Please register at http://goo.gl/LGVU5j before downloading!

  • Gabedit

    Gabedit is a Graphical User Interface for FireFly (PC-Gamess), Gamess-US, Gaussian, Molcas, Molpro, MPQC, NWChem, OpenMopac, Orca, PSI4 and Q-Chem computational chemistry packages.

  • RasMol

    The SourceForge OpenRasMol project is an adjunct to the RasMol and OpenrasMol project at http://rasmol.org. It is hoped that the SourceForge OpenRasMol project will provide a convenient focal point for active collaborative contributions.

  • picard

    A set of tools for working with high-throughput sequencing data

    A set of tools (in Java) for working with next generation sequencing data in the SAM/BAM format. Note that development has moved to GitHub at https://github.com/broadinstitute/picard and support is available on the GATK forum at http://gatkforums.broadinstitute.org/categories/ask-the-team

  • Toxtree: Toxic Hazard Estimation Icon

    Toxtree: Toxic Hazard Estimation

    Toxicity prediction for chemical compounds

    A GUI application which estimates toxic hazard of chemical compounds. The latest version includes the following toxicity prediction modules: -Cramer rules (oral toxicity) -Toxicity mode of action via Verhaar scheme -Skin irritation and Eye irritation prediction -Benigni / Bossa rulebase for mutagenicity and carcinogenicity prediction -START biodegradation and persistence prediction -Skin sensitisation reactivity domain -Kroes TTC Decision tree -SMARTCyp - Cytochrome P450-Mediated Drug Metabolism and metabolites prediction -Structure Alerts for the in vivo micronucleus assay in rodents (ISSMIC) -Structural Alerts for Functional Group Identification (ISSFUNC) -Structural alerts associated with covalent protein binding and DNA binding. - Ames mutagenicity Toxtree provides a plugin framework to incorporate different approaches to the estimation. Platform independent (written in Java), with the use of The Chemistry Development Kit.

  • Subread

    High-performance read alignment, quantification and mutation discovery

    The Subread software package is a tool kit for processing next-gen sequencing data. It includes Subread aligner, Subjunc exon-exon junction detector and featureCounts read summarization program. Subread aligner can be used to align both gDNA-seq and RNA-seq reads. Subjunc aligner was specified designed for the detection of exon-exon junction. For the mapping of RNA-seq reads, Subread performs local alignments and Subjunc performs global alignments. Subread and Subjunc were published in the following paper: Yang Liao, Gordon K Smyth and Wei Shi. "The Subread aligner: fast, accurate and scalable read mapping by seed-and-vote", Nucleic Acids Research, 2013, 41(10):e108

    Downloads: 405 This Week Last Update: See Project
  • SketchEl Icon

    SketchEl

    Chemical structure sketching tool, for use with various cheminformatics applications. Convenient to use and moderately sophisticated. Suitable for viewing, creating and editing MDL MOL files.

  • OpenCFU Icon

    OpenCFU

    An application to count bacterial colonies and other circular objects

    OpenCFU is a completely open source lightweight application designed to enumerate clustered circular objects such as bacterial colonies. It can handle digital pictures as well as live stream from a video device/webcam. OpenCFU is cross-platform, fast, reliable and allows the user to implement intuitive filters. Additional information is provided on the website: http://opencfu.sourceforge.net/ OpenCFU is published on PLoS ONE: http://www.plosone.org/article/info%3Adoi%2F10.1371%2Fjournal.pone.0054072

  • SASHIMI

    The Sashimi project hosts the Trans-Proteomic Pipeline (TPP), a mature suite of tools for mass-spec (MS, MS/MS) based proteomics: statistical validation, quantitation, visualization, and converters from raw MS data to the open mzML/mzXML formats.

  • PyRx - Virtual Screening Tool Icon

    PyRx - Virtual Screening Tool

    Virtual Screening software for Computational Drug Discovery

    PyRx is a Virtual Screening software for Computational Drug Discovery that can be used to screen libraries of compounds against potential drug targets. PyRx enables Medicinal Chemists to run Virtual Screening from any platform and helps users in every step of this process - from data preparation to job submission and analysis of the results. While it is true that there is no magic button in the drug discovery process, PyRx includes docking wizard with easy-to-use user interface which makes it a valuable tool for Computer-Aided Drug Design. PyRx also includes chemical spreadsheet-like functionality and powerful visualization engine that are essential for Rational Drug Design. Please visits PyRx home page to learn more about PyRx and watch videos on how to use it.

    Downloads: 242 This Week Last Update: See Project
  • LAMMPS Icon

    LAMMPS

    Large-scale Atomic/Molecular Massively Parallel Simulator

    LAMMPS is a classical molecular dynamics simulator designed for parallel machines. It can model atomic, polymeric, biological, metallic, or mesoscale systems using a variety of force fields and boundary conditions and is easy to modify or extend.

  • Bioclipse

    An open source workbench for chemo- and bioinformatics built on the Eclipse Rich Client Platform (RCP).

  • WavePacket (Matlab) Icon

    WavePacket (Matlab)

    Dynamics of quantum systems, controlled by external fields

    WavePacket is a program package for numerical simulation of quantum-mechanical wavepacket dynamics for distinguishable particles. It can be used to solve one or more (i.e. coupled channels) 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 simulate modern experiments using ultrashort light pulses in photo-induced physics or chemistry, including quantum optimal control. The graphical capabilities allow visualization 'on the fly', including Wigner transforms to phase space. A description of WavePacket can be found in our manuscript at http://dx.doi.org/10.1016/j.cpc.2016.12.007. For examples / movies, see also the Wiki pages of the WavePacket main project. First established in 2004, the present Matlab version is in a stable, mature state. Further development mainly by Burkhard Schmidt at Free University Berlin

  • GSim - tool for NMR spectroscopy Icon

    GSim - tool for NMR spectroscopy

    GSim - free software tool for visualisation and processing of experimental and simulated nuclear magnetic resonance (NMR) spectra.

  • RDKit Icon

    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 searches.

  • Ocean Optics Sample Pack Icon

    Ocean Optics Sample Pack

    Sample code for Ocean Optics OmniDriver spectrometer device driver

    Sample code demonstrating how to use OmniDriver to drive Ocean Optics full range of spectrometers from C, C++, C#, Java, LabVIEW, Delphi, MATLAB and more.

    Downloads: 65 This Week Last Update: See Project
  • BioNLP-Corpora

    BioNLP-Corpora is a repository of biomedically and linguistically annotated corpora and biomedical data sources. There are many resources available in separate packages in this project.

  • DNAStrider

    Mac upgraded to OSX, Lepard which do not support os9 anymore. This project is build to help DNA Strider user to get their data out and perform some basic DNA analyze function.

    Downloads: 62 This Week Last Update: See Project
  • Molecular Dynamics Studio

    Molecular Dynamics Cell Construction

    This is a collection of software modifications created to integrate NanoEngineer-1, PACKMOL and MSI2LMP for the purpose of easily creating molecular dynamics cells. NanoEngineer-1 is a molecular CAD software written by Nanorex and provides the user an easy way to create molecules, while the software modifications allow the user to type atoms using multiple force fields. PACKMOL can generate a random collection of molecules using the molecule templates from NanoEngineer-1 thus providing the initial MD cell. Modifications to PACKMOL allow the atom type data to be passed through to the MSI2LMP software. MSI2LMP creates a LAMMPS input file based on class I or class II force fields. MSI2LMP was modified to use numerically coded force field data generated by NanoEngineer-1. The MMP file format was extended and integrated into all three software applications. http://www.nanoengineer-1.net http://www.ime.unicamp.br/~martinez/packmol/ http://lammps.sandia.gov/

  • SeaBreeze Icon

    SeaBreeze

    Open-source cross-platform spectrometer device driver

    SeaBreeze is a device driver library that provides an interface to select Ocean Optics spectrometers. It is written in C/C++ and builds and runs on Windows (XP/7/8), MacOSX, and Linux (x86/x64/ARM).

    Downloads: 59 This Week Last Update: See Project
  • Molsketch Icon

    Molsketch

    2D molecule editor

    Molsketch is a 2D molecular editing tool. Its goal is to help you draw molecules quick and easily. Of course you're creation can be exported afterwards in high quality in a number of vector and bitmap formats.

    Downloads: 53 This Week Last Update: See Project
  • open enventory

    Web-based Electronic Laboratory Notebook (ELN) with integrated Chemical Inventory by the group of Prof. Goossen (TU Kaiserslautern, Germany), based on PHP/MySQL. Allows (sub-)structure search, reaction planning, management of spectra and literature.

  • kSNP

    kSNP does SNP discovery and SNP annotation from whole genomes

    kSNP identifies the pan-genome SNPs in a set of genome sequences, and estimates phylogenetic trees based upon those SNPs. SNP discovery is based on k-mer analysis, and requires no multiple sequence alignment or the selection of a reference genome, so kSNP can take 100's of microbial genomes as input. A SNP locus is defined by an oligo of length k surrounding a central SNP allele. kSNP can analyze both complete (finished) genomes and unfinished genomes in assembled contigs or raw, unassembled reads. Finished and unfinished genomes can be analyzed together, and kSNP can automatically download Genbank files of the finished genomes and incorporate the information in those files into the SNP annotation. Gardner, S.N. and Hall, B.G. 2013. When whole-genome alignments just won't work: kSNP v2 software for alignment-free SNP discovery and phylogenetics of hundreds of microbial genomes. PLoS ONE, 8(12):e81760.doi:10.1371/journal.pone.0081760

    Downloads: 47 This Week Last Update: See Project
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