From aee9a6b087c50e4b05ddd95e65f2ad971196916f Mon Sep 17 00:00:00 2001 From: Sebastian Salentin Date: Thu, 22 Oct 2015 14:10:54 +0200 Subject: [PATCH] Changelog and version 1.2.1 --- CHANGES.txt | 10 ++++++++++ plip/plipcmd | 3 +-- setup.py | 4 ++-- 3 files changed, 13 insertions(+), 4 deletions(-) diff --git a/CHANGES.txt b/CHANGES.txt index 881d8e7..f188396 100644 --- a/CHANGES.txt +++ b/CHANGES.txt @@ -1,6 +1,16 @@ Changelog --------- +### 1.2.1 +* __Mapping of canonical atom order to PDB atom order for each ligand__ +* __Introduction of debug mode (--debug)__ +* More robust visualization +* Handling of negative residue numbers for more cases +* Composite members in alphabetical order + +* Fixes errors in aromatic ring detection +* Code improvements + ### 1.2.0 * __Support for DNA and RNA as ligands__ * __Detection of metal complexes with proteins/ligands, including prediction of geometry__ diff --git a/plip/plipcmd b/plip/plipcmd index 2469b07..5133664 100755 --- a/plip/plipcmd +++ b/plip/plipcmd @@ -45,7 +45,7 @@ import multiprocessing # External libraries import lxml.etree as et -__version__ = '1.2.0' +__version__ = '1.2.1' descript = "Protein-Ligand Interaction Profiler (PLIP) v%s " \ "is a command-line based tool to analyze interactions in a protein-ligand complex. " \ "If you are using PLIP in your work, please cite: " \ @@ -142,7 +142,6 @@ def process_pdb(pdbfile, outpath): ###################################### if config.PYMOL or config.PICS: - # #@todo Disable on Windows? os.name == 'nt' complexes = [PyMOLComplex(mol, site) for site in sorted(mol.interaction_sets) if not len(mol.interaction_sets[site].interacting_res) == 0] if config.MAXTHREADS > 1: diff --git a/setup.py b/setup.py index 1db5b43..4ca1706 100644 --- a/setup.py +++ b/setup.py @@ -19,7 +19,7 @@ from setuptools import setup setup(name='plip', - version='1.2.0', + version='1.2.1', description='PLIP - Fully automated protein-ligand interaction profiler', classifiers=[ 'Development Status :: 5 - Production/Stable', @@ -41,4 +41,4 @@ 'lxml', 'pymol', ], - zip_safe=False) \ No newline at end of file + zip_safe=False)