Although many potential applications exist in chemistry and material science, software to allow the general application of de novo structure-based design methods in supramolecular chemistry was non-existent. To address this limitation we created HostDesigner, a code that builds and evaluates millions of molecules in minutes. This command line executable builds 3D molecular structures by covalently connecting user-defined input fragments with pre-computed hydrocarbon fragments from a library. The results are ranked with respect to desired geometric constraints defined by the user. See the User's Manual for further details including a list of literature citations for example applications.

Download includes User's Manual, HostDesigner 4.3 source code (in Fortran), data files, example input, HDViewer executables for MacOS, Linux, and Windows, and mengine source code (in C).

HostDesigner was developed and posted by author Dr. Benjamin P Hay

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Categories

Molecular Science, Chemistry

License

GNU General Public License version 3.0 (GPLv3)

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Additional Project Details

Intended Audience

Science/Research

Programming Language

C, Fortran

Related Categories

Fortran Molecular Science Software, Fortran Chemistry Software, C Molecular Science Software, C Chemistry Software

Registered

2016-02-05
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