Showing 6 open source projects for "shell"

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  • 1
    Charmol

    Charmol

    Program for molecular graphics

    Charmol is a cross-platform GUI/command-line based program for making high-quality pictures of molecular structures, nowadays working on Linux, MacOS and Windows. As output, it produces POV-Ray rendered images or files in VRML format. Charmol is capable of making pictures containing: - from small- to large-size molecules - more molecules together (different settings possible) - orbitals using molden and fchk files (GTO functions up to 'h' angular momentum supported) -...
    Downloads: 3 This Week
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  • 2

    fluids-sh

    acquire fluid properties from the NIST Chemistry WebBook

    ...The advantage is that you do not need to "click" through three web pages and export the result - you can do it with one command in the shell! This makes it possible to introduce it in shell scripts to automatize the analysis of other data, to compare or just to save time.
    Downloads: 1 This Week
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  • 3
    ProgPorts is an administrative and easy user interface to hundreds of proteomics, molecular dynamics, and protein crystallography programs. It is a hybrid of the prog/setup system, developed at Johns Hopkins University, and GNU-Darwin ports system.
    Downloads: 0 This Week
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  • 4
    PepArML: An unsupervised, model-free, combining peptide identification arbiter for tandem mass spectra via machine learning.
    Downloads: 0 This Week
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    eProcurement Software

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  • 5
    Tools to build molecular-docking activity prediction models by PLS regression with iterative training and pose-selection. Descriptors include (i) docking score(s), (ii) pharmacophore features, (iii) multi-feature descriptors learned by decision trees.
    Downloads: 3 This Week
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  • 6
    XD-shell - is a shell (console) interface to XD program which deals with experimental electron density refinement.
    Downloads: 0 This Week
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