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README
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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
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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.
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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