diff --git a/Dockerfile b/Dockerfile index 92d65a2..113b58e 100644 --- a/Dockerfile +++ b/Dockerfile @@ -31,7 +31,7 @@ COPY app.py /app/app.py COPY PoreAnalyser /app/PoreAnalyser COPY visualise_pathway_hole.tcl /app/visualise_pathway_hole.tcl COPY chimera_pore.py /app/chimera_pore.py -COPY source pymol_pore_visu.py /app/pymol_pore_visu.py +COPY pymol_pore_visu.py /app/pymol_pore_visu.py COPY README.md /app/README.md # Install Python dependencies diff --git a/PoreAnalyser/__init__.py b/PoreAnalyser/__init__.py index 5b9489d..f297884 100644 --- a/PoreAnalyser/__init__.py +++ b/PoreAnalyser/__init__.py @@ -14,7 +14,7 @@ #from download_files import download_output, download_Ellipsoid_output #from ellipsoid_optimisation import ellipsoid_pathway -__version__ = "0.0.4" +__version__ = "0.0.5" __author__ = 'David Seiferth' from .hole_analysis import hole_analysis diff --git a/app.py b/app.py index 33a1ff9..aabc56d 100644 --- a/app.py +++ b/app.py @@ -37,6 +37,11 @@ str5 = 'Here, we present an interactive web-service based on the PoreAnalyser python package that allows users to calculate the pore profile of any input structure. ' str6 = 'Based on the well-established HOLE programme, we add a new feature to capture pore asymmetry by using an ellipsoidal probe particle. ' st.write(str1+str2+str3+str4+str5+str6) +url1 = "https://porefinding.readthedocs.io/en/latest/index.html" +url2 = "https://porefinding.readthedocs.io/en/latest/visualisation.html" +str1 = "The [documentation](%s) of the PoreAnalyser python package " % url1 +str2 = "gives more information about [visualisation](%s) with the output files that you can download here." % url2 +st.write(str1+str2) st.subheader("Pathway Finding Settings") string1 = 'Radius in Å, which is considered to be the end of the pore. ' diff --git a/pyproject.toml b/pyproject.toml index 539dcbb..6e7d7df 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -8,7 +8,7 @@ authors = [{name = "David Seiferth", email = "david.seiferth@oriel.ox.ac.uk"}] license = {file = "LICENSE"} readme = {file = "README.md", content-type = "text/markdown"} description = "PoreAnalyser package based on HOLE and MDAnalysis" -version = "0.0.4" +version = "0.0.5" requires-python = ">=3.6" dependencies = [ #python<=3.11, diff --git a/setup.py b/setup.py index 0748f12..b085387 100644 --- a/setup.py +++ b/setup.py @@ -2,7 +2,7 @@ setup( name='PoreAnalyser', #'PoreFinding', - version='0.0.4', + version='0.0.5', description='A Python package for analysing (ion channel) pore profiles', long_description=open('README.md').read(), long_description_content_type='text/markdown',