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kimandsharp/dockeye_multi
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dockeye_multi is an interactive graphical tool to dock ligands/drugs to protein targets. It works as a plugin to PyMol, which is used as a graphic rendering engine. it may also be used as a tool to analyze the favorable and unfavorable interactions in a known ligand-target complex =============================== How to cite Dockeye in published work: =============================== Baskaran, S. G.; Sharp, T. P.; Sharp, K. A. Computational Graphics Software for Interactive Docking and Visualization of Ligand–Protein Complementarity. J. Chem. Inf. Model. 2021. https://doi.org/10.1021/acs.jcim.0c01485. =============================== directories: =============================== src (source files, shared object file, makefile) sub_directories src_c, src_f contain the C and Fortran versions of the dockeye backend. The C version is was primarily developed for 32 bit versions of PyMol. The Fortran version is a straight translation using f2py, and was developed to avoid problems with interfacing C and Python 3.X on Mac OS Both produce a module importable into Python The C version has been tested and works for PyMol distros 1.9-2.2 running Python2.7 on Linux, MacOS The FORTRAN version has been tested and works for PyMol2.X distros running Python3.6/7/8 on Linux, MacOS example (all files needed to run the examples trypsin/benzamidine, carbonic anhydrade, interleukin and antibody_digoxin) =============================== INSTALLATION =============================== see the INSTALL file ============================== pusing to github: ssh -T [email protected] git push
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