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OpenContact_v1.0
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@jj-umn jj-umn released this 14 Aug 00:27
· 2 commits to master since this release
1.0
89990ba

OpenContact
OpenContact src requires the fortran files to be complied using f2py from the scipy package:

  • f2py -c -m contact contactgui.f
  • f2py -c -m it inputgui.f

Command line invocation
./main_cli.py --help

usage: main_cli.py [-h] [-a PROTA] [-b PROTB] [-A PROTA_CHAIN]
[-B PROTB_CHAIN] [-t]

OpenContact

optional arguments:
-h, --help show this help message and exit
-a PROTA, --protA PROTA
Path to proteinA.pdb
-b PROTB, --protB PROTB
Path to proteinB.pdb
-A PROTA_CHAIN, --protA_chain PROTA_CHAIN
proteinA chain
-B PROTB_CHAIN, --protB_chain PROTB_CHAIN
proteinB chain
-t, --tabular Create tab separated map files

Example:
main_cli.py -a ../Examples/gp41/1AIK.pdb -A C -b ../Examples/gp41/1AIK.pdb -B N -t

Citation:
doi: 10.1002/prot.24592
https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4369124/

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