prepare v009

PoreAnalyser/__init__.py

@@ -14,7 +14,7 @@
 #from download_files import download_output, download_Ellipsoid_output
 #from ellipsoid_optimisation import ellipsoid_pathway
 
-__version__ = "0.0.7"
+__version__ = "0.0.9"
 __author__ = 'David Seiferth'
 
 from .hole_analysis import hole_analysis

README.md

@@ -27,12 +27,12 @@ Recent advances in structural biology have led to a growing number of ion channe
 - Other tools, such as MOLEonline and CAVER, do not use a probe based algorithm for path finding. Cavities are identified using Voronoi diagrams and molecular surfaces.
 
 #### What does this package add?
-- Adding new features to pore-path-finding tools to capture pore asymmetry.
+- Adding new features to pore-path-finding tools to capture pore asymmetry with ellipsoidal probe particles.
 - Capture pore asymmetry.
   - Asymmetry of crystal/cryoEM structures due to heterogeneous subunit composition.
   - From crystal structure broken in simulations.
 - Making software tools accessible to the community via an interactive web-service. No installation needed when using the web-page. For python users, we publish an easy-to-install python package. 
-
+- Furthermore, we make use of the more accurate characterization of channel pores to refine a physical conductance model to obtain a heuristic estimate for single-channel conductance.
 
 # Path finding with ellipsoidal probe particle
 

pyproject.toml

@@ -8,7 +8,7 @@ authors = [{name = "David Seiferth", email = "[email protected]"}]
 license = {file = "LICENSE"}
 readme = {file = "README.md", content-type = "text/markdown"}
 description = "PoreAnalyser package based on HOLE and MDAnalysis"
-version = "0.0.7"
+version = "0.0.9"
 requires-python = ">=3.6,<=3.12"
 dependencies = [
 #'python<=3.12',

setup.py

@@ -2,7 +2,7 @@
 
 setup(
     name='PoreAnalyser', #'PoreFinding',
-    version='0.0.7',    
+    version='0.0.9',    
     description='A Python package for analysing (ion channel) pore profiles',
     long_description=open('README.md').read(),
     long_description_content_type='text/markdown',