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INSTALLATION.md

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gdock Install instructions

$ git clone https://github.com/rvhonorato/gdock.git
$ cd gdock
$ python setup.py develop
$ bash install.sh `pwd`
$ gdock -h

To run the example, follow this instructions

Third-party Dependencies

These have DIFFERENT LICENSES, handle them accordingly.

  • DComplex as the scoring function,
  • FCC as the clustering engine,
  • some script from haddock-tools to calculate the fitness and
  • ProFit to calculate CAPRI metrics.

The paths for these are defined in /etc/gdock.ini

[third_party]
profit_exe        = /Users/rodrigo/repos/gdock/src/ProFit_V3.3/src/profit
fcc_path          = /Users/rodrigo/repos/gdock/src/fcc
pdbtools_path     = /Users/rodrigo/repos/gdock/src/pdb-tools
haddocktools_path = /Users/rodrigo/repos/gdock/src/haddock-tools
; dcomplex this needs to be "specially compiled", change the fort21 path and the charges
dcomplex_exe = /Users/rodrigo/repos/gdock/src/dcomplex_single_file/dcomplex

🐙