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Commits on Oct 7, 2016

• completes SYB atom type adding

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  EricTing

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• prototype to add ligand atom types

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  EricTing

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Commits on Feb 11, 2016

• launch job generating protein ensembles

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  jaydy

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Commits on Feb 9, 2016

• fix working directory bug in generating protein ensembles

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  jaydy

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Commits on Feb 6, 2016

• add script to generate protein ensembles

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  jaydy

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• renamed: GeauxBind/src/lpc.py -> GeauxBind/script/lpc.py

  

  jaydy

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• execute lpc within python script

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  jaydy

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• add python script for LPC

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  jaydy

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Commits on Feb 5, 2016

• fix coding style

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  jaydy

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Commits on Feb 4, 2016

• add script to split large sdf

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  jaydy

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• 2nd stage, add force field information

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  jaydy

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Commits on Jan 29, 2016

• first stage of preparing ligand

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  jaydy

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• add script to prepare edud files for geauxdock

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  jaydy

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Commits on Mar 3, 2015

• fix the order of coordinates

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  jaydy

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Commits on Mar 2, 2015

• does nothing if the CENTER is already in the force field file

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  jaydy

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• add script to calculate lig center and add to force field file

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  jaydy

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Commits on Feb 20, 2015

• fix the path, not write to home dir anymore

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  jaydy

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• fix key for the charges of the atoms

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  jaydy

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• write pocket center from eFindsite to .ff file

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  jaydy

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Commits on Feb 19, 2015

• move files

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  jaydy

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• fix typo

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  jaydy

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Commits on Feb 12, 2015

• more robust to slash problem in file paths when globbing

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  jaydy

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• add script to combine protein ensembles into one file

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  jaydy

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Commits on Feb 11, 2015

• change API

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  jaydy

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• use python unittest for prt_ens.py

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  jaydy

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• test on Queenbee at LSU and complete the README

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  jaydy

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• commit

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  Yun Ding

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Commits on Feb 9, 2015

• add best protein pocket profile by Wei

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  Yun Ding

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• script to generate .ff file for edud complex

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  Yun Ding

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• test prepare_ff.ruby to handle multiple compunds

  

  Yun Ding

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Commits on Dec 23, 2014

• fix bugs with the header in the ali file

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  Yun Ding

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Commits on Dec 21, 2014

• mask model sequence

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  Yun Ding

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Commits on Dec 19, 2014

• pass the script path to run Profit

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  Yun Ding

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• run lpc and profit to calculate binding site RMSD

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  Yun Ding

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Commits on Dec 18, 2014

• fix 'Alignment sequence not found in PDB file'

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  Yun Ding

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