Metadata-Version: 2.0
Name: d3r
Version: 1.6.4
Summary: Drug Design Data Resource CELPP Runner is an application to run the filtering, docking, and evaluation of new sequences from wwpdb
Home-page: https://github.com/drugdata/D3R
Author: Christopher Churas <churas@ncmir.ucsd.edu>,Shaui Liu <shuailiu25@gmail.com>,Jeff Wagner <j5wagner@ucsd.edu>,Rob Swift <rvswift@ucsd.edu>
Author-email: drugdesigndata@gmail.com
License: Other
Keywords: d3r
Platform: UNKNOWN
Classifier: Development Status :: 2 - Pre-Alpha
Classifier: Intended Audience :: Science/Research
Classifier: License :: Free for non-commercial use
Classifier: Natural Language :: English
Classifier: Environment :: Console
Classifier: Programming Language :: Python :: 2.6
Classifier: Programming Language :: Python :: 2.7
Classifier: Topic :: Scientific/Engineering :: Chemistry
Requires-Dist: argparse
Requires-Dist: lockfile
Requires-Dist: psutil
Requires-Dist: biopython
Requires-Dist: xlsxwriter
Requires-Dist: ftpretty
Requires-Dist: python-dateutil
Requires-Dist: easywebdav

======================================
Drug Design Data Resource CELPP Runner
======================================

.. image:: https://img.shields.io/travis/drugdata/D3R.svg
        :target: https://travis-ci.org/drugdata/D3R.svg?branch=master

.. image:: https://img.shields.io/pypi/v/D3R.svg
        :target: https://pypi.python.org/pypi/D3R

.. image:: https://coveralls.io/repos/github/drugdata/D3R/badge.svg?branch=master 
        :target: https://coveralls.io/github/drugdata/D3R?branch=master


Drug Design Data Resource is a suite of software to enable 
filtering, docking, and scoring of new sequences from 
`wwpdb <http://www.wwpdb.org/>`_.

For more information please visit our wiki page:

https://github.com/drugdata/d3r/wiki


Compatibility
-------------

 * Works with Python 2.6, 2.7


Dependencies
------------

 * `argparse <https://pypi.python.org/pypi/argparse>`_
 * `lockfile <https://pypi.python.org/pypi/lockfile>`_
 * `psutil <https://pypi.python.org/pypi/psutil>`_
 * `biopython <https://pypi.python.org/pypi/biopython>`_
 * `xlsxwriter <https://pypi.python.org/pypi/xlsxwriter>`_
 * `ftpretty <https://pypi.python.org/pypi/ftpretty>`_
 * `NCBI Blast <https://blast.ncbi.nlm.nih.gov/Blast.cgi?PAGE_TYPE=BlastDocs&DOC_TYPE=Download>`_ (needed by blastnfilter.py)
 * `rdkit <http://www.rdkit.org/>`_ (needed by blastnfilter.py and proteinligprep.py)
 * `schrodinger <https://www.schrodinger.com/>`_ (needed by proteinligprep.py, glidedocking.py, chimera_proteinligprep.py & vinadocking.py)
 * `babel <http://openbabel.org/wiki/Main_Page>`_ (needed by chimera_proteinligprep.py)
 * `Autodock Vina <http://vina.scripps.edu/>`_ & `MGL Tools <http://mgltools.scripps.edu/downloads>`_ (needed by vinadocking.py)


Installation
------------

.. code:: bash

  pip install d3r

Usage
-----

Run

.. code:: bash

  celpprunner.py --help


License
-------

See LICENSE.txt_

Bugs
-----

Please report them `here <https://github.com/drugdata/D3R/issues>`_


Acknowledgements
----------------

* This work is funded in part by NIH grant 1U01GM111528 from the National Institute of General Medical Sciences

* This package was created with Cookiecutter_ and the `audreyr/cookiecutter-pypackage`_ project template.

.. _LICENSE.txt: https://github.com/drugdata/D3R/blob/master/LICENSE.txt 
.. _Cookiecutter: https://github.com/audreyr/cookiecutter
.. _`audreyr/cookiecutter-pypackage`: https://github.com/audreyr/cookiecutter-pypackage




History
-------

1.6.4 (2017-01-10)
------------------

* Remove intermediate files with pymol prefix from challenge data
  package. Issue #73

* Place docked files in top-level target directory in submissions.
  Issue #86

* Fixed sporadically failing unit test. Issue #104

* Add evaluation chain permuter implementation and tests. Issue #107

1.6.3 (2016-12-01)
-------------------

* Modified ParticipantDatabase to optionally strip off _# from guid
  when doing search for Participant. This is to handle case where
  single participant has multiple submissions to CELPP. Issue #98

* Switched os.getlogin() calls to  pwd.getpwuid(os.getuid())[0] 
  cause os.getlogin() was raising OSError on Travis. Issue #102

* Fixed bug where evaluation task completed email had log messages
  from other evaluation task emails in them. Issue #99

* Updated readme.txt file in challenge data package to reflect
  use of new_release_structure_sequence_canonical.tsv instead of
  new_release_structure_sequence.tsv file. Issue #97

1.6.2 (2016-10-26)
-------------------

* Fixed bug where large amounts of output to standard out/err caused
  celpprunner.py to exit due to an exception from smtplib due to 
  very large email. Issue #95

1.6.1 (2016-10-24)
-------------------

* Added createchallenge stage which is NOT a stage, but a fake stage
  that runs the following stages: makedb,import,blast,challengedata. Issue #92

* Moved logic to setup logging handlers to start of celpprunner.py to remove
  no handlers found error for d3r.celpp.util. Issue #91

* Fixed bug where participant_list.csv could not be parsed if file was 
  written with carriage return delimiters instead of newlines. Issue #93

* Cleaned up CELPPade by updating documentation and simplifying variable names.

* Version of d3r is now written to 'start' file in each stage/task. Issue #94

1.6.0 (2016-10-13)
-------------------

* Evaluation task now emails results of evaluation to external 
  submitter. Issues #49,#81

* Adjusted files uploaded to ftp server in EvaluationTask to 
  reflect changes in output from genchallengedata.py script.
  Issues #79,#80

* Added WebDavFileTransfer class to enable upload & download
  of files via WebDa for celppade tools. Issue #76

* Added tsv files and Components-inchi.ich files to list of 
  files uploaded to ftp by DataImportTask. Issue #78

* Updated challenge data package readme.txt to include documentation
  for hiTanimoto. Issue #75

* Added pdb_seqres.txt.gz to list of files uploaded to ftp by
  MakeBlastDBTask. Issue #77.

* Download canonical tsv file in data import stage. Issue #84

* Added --rdkitpython flag to celpprunner.py and modified
  code to pass it to chimera_proteinligprep.py. Issue #88

* Fixed bug where celpprunner would fail if evaluation 
  stage is rerun with completed evaluation tasks. Issue #87

* Improved documentation in RMSD.txt. Issues #82,#83

1.5.0 (2016-09-11)
--------------------

* Modified blastnfilter candidate txt file by adding hiTanimoto and 
  adding more information to hiResHolo and SMCSS.

* Genchallengedata.py modified to keep single chains for all holo
  proteins (LMCSS, SMCSS, hiResHolo, hiTanimoto)

* In blastnfilter, hiResHolo now only has top structure 
  reported and only one chain. Where top structure is 
  highest resolution hit.

1.4.0 (2016-08-11)
--------------------

* Fixed issue #66 Change candidate category names. Largest is now LMCSS,
  Smallest is now SMCSS, Apo is now HiResApo, Holo is now HiResHolo

1.3.4
--------------------

* Fixed issue #58 in chimera_proteinligprep.py code now uses rdkit 
  for 3d conf gen instead of babel

1.3.3 (2016-07-18)
--------------------

* Fixed issue #60 where challenge data package was NOT being
  uploaded to remote server

1.3.2 (2016-07-12)
--------------------

* Removed #8 blastnfilter timeout since it was causing blastnfilter
  script to hang.

* Blastnfilter.py now uses argparse to parse command line arguments

* Added loggging support into blastnfilter.py 

1.3.1 (2016-07-01)
---------------------

* In proteinligprep.py ligprep command modified. -s 1 -g flags 
  removed and -ns flag added to preserve stereo information.

1.3.0 (2016-06-29)
---------------------

* Fixed bug #45 where autodock vina task was being incorrectly
  fed proteinligprep as input. Code now feeds it chimeraprep.

* #28 Data import stage waits for TSV files to be updated before
  downloading.  

* #8 celpprunner will now kill blastnfilter if it runs beyond
  time set via --blastnfiltertimeout flag.

* #37 Added external docking submission task which downloads
  external docked results so they can be evaluated the same
  way as the internal docking programs.

* #44 Added utility function to call external processes. To
  reduce redundancy in the code base.


1.2.0 (2016-06-03)
---------------------

* proteinligprep.py and chimera_proteinligprep.py
  has been updated to work with genchallenge stage output.

* vinadocking.py and glidedocking.py now output receptor as pdb
  and ligand as mol.

* evaluate.py modified to accept new output format as described
  here:  https://github.com/drugdata/D3R/wiki/Proposed-challenge-docked-results-file-structure

* ProteinLigPrepTask #41 modified to use ChallengeDataTask as input

* ChimeraProteinLigPrepTask #30 modified to use ChallengeDataTask as input

1.1.0 (2016-05-24)
---------------------

* ChallengeDataTask now uploads challenge data package 
  (celpp_week##_##.tar.gz) to 'challengedata' directory on
  ftp if ftpconfig is set properly.  This is in addition, to
  the default upload directory for that challenge data package.

* Added a header line in readme.txt of challenge data package
  to denote start of Blastnfilter summary output.

* Not part of production release, but added prototype vagrant 
  configuration to enable easy creation of a VM that can run
  celpprunner.

1.0.0 (2016-05-12)
---------------------

* Added chimeraprep stage to prepare data with Chimera 
  (issue #32)

* Added challengedata stage to generate challenge data package (issue #22)
  and added genchallengedata.py script which does the work (issue #21)

* Added vina stage to run docking with autodock vina (issue #15)
  and added vinadocking.py script to run the docking

* Modified D3rTask to write error message into 'error' file (issue #12)

* Added celppreports.py to provide summary reports (issue #14)

* Modified DataImportTask to compare entries in tsv file with 
  data in pdb_seqres.txt in makeblastdb stage.  As part of this
  fix made dataimport stage dependent on makeblastdb stage so
  the order is now stage.1.makeblastdb => stage.2.dataimport =>
  stage.3.blastnfilter... (issue #16)

0.1.0 (2015-06-30)
---------------------

* First release on PyPI.



