D3r

Latest version: v1.12.0

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1.2.0

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* 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

---------------------

* 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

---------------------

* 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

---------------------

* First release on PyPI

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