Open Source Java Molecular Science Software

Java Molecular Science Software

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Browse free open source Java Molecular Science Software and projects below. Use the toggles on the left to filter open source Java Molecular Science Software by OS, license, language, programming language, and project status.

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  • 1
    Toxtree: Toxic Hazard Estimation

    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.
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    Downloads: 146 This Week
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  • 2

    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
    Downloads: 20 This Week
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  • 3
    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.
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    Downloads: 46 This Week
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  • 4
    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.
    Downloads: 10 This Week
    Last Update:
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  • 5
    An open source workbench for chemo- and bioinformatics built on the Eclipse Rich Client Platform (RCP).
    Downloads: 9 This Week
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  • 6
    RDKit

    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.
    Downloads: 9 This Week
    Last Update:
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  • 7
    MZmine 2

    MZmine 2

    A framework for differential analysis of mass spectrometry data

    MZmine 2 is a framework written in Java for differential analysis of mass spectrometry data.
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    Downloads: 20 This Week
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  • 8
    MELTING is a software to compute, for a nucleic acid duplex, the enthalpy and the entropy of the helix coil transition and then the melting temperature. Four types of hybridization are possible : DNA/DNA, RNA/RNA, RNA/DNA and mRNA/RNA.
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    Downloads: 11 This Week
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  • 9
    JChemPaint Applet and Swing Application
    The JChemPaint Applet and Swing Application are Java programs for drawing 2D chemical structures like those found in most chemistry textbooks. It is based on the Chemistry Development Kit (cdk.sf.net). Downloads, tracker, and source code repository can be found on https://jchempaint.github.io
    Downloads: 9 This Week
    Last Update:
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  • 10
    Downloads: 11 This Week
    Last Update:
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  • 11
    The BioNLP UIMA Component Repository provides UIMA wrappers for novel and well-known 3rd-party NLP tools used in biomedical text prosessing, such as tokenizers, parsers, named entity taggers, and tools for evaluation.
    Downloads: 9 This Week
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  • 12
    JRC QSAR Model Database

    JRC QSAR Model Database

    (Q)SAR Model Reporting Format Inventory

    In the regulatory assessment of chemicals (e.g. under REACH), Quantitative Structure Activity Models (QSAR) are playing an increasingly important role in predicting properties for hazard and risk assessment. This implies both a need to be able to identify relevant QSARs and to use them to derive estimates and/or have access to their precalculated estimates. To help meet these needs, the JRC QSAR Model Database is established and freely accessible through http://qsardb.jrc.ec.europa.eu/qmrf The QSAR Model Reporting Format (QMRF) is a harmonised template for summarising and reporting key information on QSAR models, including the results of any validation studies. The information is structured according to the OECD validation principles. Download the QMRF Editor in order to describe your models in QMRF format and send the descriptions to JRC-COMPUTOX@ec.europa.eu to have them included in the database. More at http://qmrf.sourceforge.net/
    Downloads: 9 This Week
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  • 13
    mzMatch is a Java collection of small commandline tools specific for metabolomics MS data analysis. The tools are built on top of the PeakML core library, providing mass spectrometry specific functionality and access to the PeakML file format.
    Downloads: 9 This Week
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  • 14
    aisconvert
    Toolkit for processing genetic data. Currently supports (command-line): Half-IBD (Identity by descent) aka HIRs - between 2 or any number of files (in distances and cM); RAW2PED, PED2RAW conversions; regions of homozygousity and other converters.
    Downloads: 3 This Week
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  • 15
    J-ICE
    J-ICE stands for Jmol interface for crystallographic and electronic properties. Is an extension of the powerful, platform independent molecular visualizer Jmol, towards crystallographic and electronic properties. More info will be given soon.
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    Downloads: 7 This Week
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  • 16
    This package contains code for use with Short Read DNA Sequencing technologies, and includes packages for ChIP-Seq, Whole Transcriptome Shotgun Sequencing, Whole Genome Shotgun Sequencing, SNP Detection, Transcript expression and file conversion.
    Downloads: 6 This Week
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  • 17
    NMRShiftDB
    NMRShiftDB is an open-source, open-access, open-submission, open-content web database for chemical structures and their nuclear magnetic resonance data.
    Downloads: 5 This Week
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  • 18

    Autmated Peptide Screening

    Screening peptides for MHC and/or MHC-T cell receptor affinity

    Modified version of AutoGrow, autogrow.ucsd.edu/ , with a mutation script added in the class files, and a global change of the defined mutation point from Hydrogen atoms to Calphas, to allow placement of Amino Acids. Deposited are 3 versions, used for my PhD Thesis. These allow for mutation of short 2-15 amino acid peptides, and associated screening of these using AutoDock or AutoDock Vina, allowing for 8 CPU systems to screen 10K peptides a day or 1-2K with flexible residues added in. A detailed method for determining the peptide ligand for any sequenced and modeled T cell receptor will be published and link added at some point. These scripts are written quickly in a couple weeks to meet a task and could be re-written more eloquently. I may or may not work on this project again, the goal would be to introduce amino acids into any protein in openCL to allow automated design on GPU's.Limits-The standard PDB codes used slightly modified, proline not at angles, peptide shld be linear,
    Downloads: 4 This Week
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  • 19
    PolyJen: Polymerization in a digital laboratory
    Downloads: 4 This Week
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  • 20
    NanoTrackJ

    NanoTrackJ

    NanoTrackJ - Size characterization of freely diffusing nanoparticles

    NanoTrackJ moved to GitHub! Please see: https://github.com/thorstenwagner/ij-nanotrackj or http://fiji.sc/NanoTrackJ
    Downloads: 2 This Week
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  • 21
    cca-forum
    Cca-forum unifies the Common Component Architecture tools and tutorial. It includes the CCA specifications, the Ccaffeine framework for HPC, and related tools. These support multilanguage scientific and parallel computing.
    Downloads: 2 This Week
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  • 22
    Octet is an object-oriented molecular representation framework written in Java.
    Downloads: 3 This Week
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  • 23
    A collection of applets used to demonstrate physics and math principles. The applets include: a ray diagram drawing applet, a collision of disks applet, an electromagnetic field mapper and a 3d hydrogen orbital simulation.
    Downloads: 1 This Week
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  • 24
    Biological Network Analyzer
    Workbench for visualizing biological networks (regulatory, interaction, and metabolic). Can be used as a front-end for BNDB datawarehouses, but also as stand-alone tool.
    Downloads: 2 This Week
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  • 25
    FORce based Cluster Editing (FORCE) is a Java software heuristically solving the graph cluster editing problem on weighted edges using BLAST E-values. It further provides a training mode for heuristic parameter estimation.
    Downloads: 2 This Week
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