docker file and documentation update

trigger build only on PR's on master
correction on gitter badge placement
2026-06-04 20:04:22 +08:00 · 2020-06-13 23:40:21 +02:00 · 2020-06-13 19:45:57 +02:00 · 2020-06-13 18:53:43 +02:00 · 2020-06-13 18:51:16 +02:00 · 2020-06-13 18:27:10 +02:00
16 changed files with 2440 additions and 8 deletions
--- a/.github/ISSUE_TEMPLATE/bug_report.md
+++ b/.github/ISSUE_TEMPLATE/bug_report.md
@@ -0,0 +1,38 @@
+---
+name: Bug report
+about: Create a report to help us improve
+title: ''
+labels: ''
+assignees: ''
+
+---
+
+**Describe the bug**
+A clear and concise description of what the bug is.
+
+**To Reproduce**
+Steps to reproduce the behavior:
+1. Go to '...'
+2. Click on '....'
+3. Scroll down to '....'
+4. See error
+
+**Expected behavior**
+A clear and concise description of what you expected to happen.
+
+**Screenshots**
+If applicable, add screenshots to help explain your problem.
+
+**Desktop (please complete the following information):**
+ - OS: [e.g. iOS]
+ - Browser [e.g. chrome, safari]
+ - Version [e.g. 22]
+
+**Smartphone (please complete the following information):**
+ - Device: [e.g. iPhone6]
+ - OS: [e.g. iOS8.1]
+ - Browser [e.g. stock browser, safari]
+ - Version [e.g. 22]
+
+**Additional context**
+Add any other context about the problem here.
--- a/.github/ISSUE_TEMPLATE/feature_request.md
+++ b/.github/ISSUE_TEMPLATE/feature_request.md
@@ -0,0 +1,20 @@
+---
+name: Feature request
+about: Suggest an idea for this project
+title: ''
+labels: ''
+assignees: ''
+
+---
+
+**Is your feature request related to a problem? Please describe.**
+A clear and concise description of what the problem is. Ex. I'm always frustrated when [...]
+
+**Describe the solution you'd like**
+A clear and concise description of what you want to happen.
+
+**Describe alternatives you've considered**
+A clear and concise description of any alternative solutions or features you've considered.
+
+**Additional context**
+Add any other context or screenshots about the feature request here.
--- a/.github/ISSUE_TEMPLATE/question.md
+++ b/.github/ISSUE_TEMPLATE/question.md
@@ -0,0 +1,10 @@
+---
+name: Question
+about: Custom question
+title: ''
+labels: question
+assignees: ''
+
+---
+
+
--- a/25
+++ b/25
@@ -0,0 +1,25 @@
+FROM centos:7
+MAINTAINER Peter Schmidtke
+
+#RUN yum -y install epel-release && yum -y update && yum -y install gcc gcc-c++ make netcdf-devel; yum clean all
+RUN yum -y install gcc gcc-c++ make netcdf-devel; yum clean all
+
+# all of this mess is essentially to have a minimalistic build at the end
+COPY makefile /opt/fpocket/
+COPY src /opt/fpocket/src
+COPY man /opt/fpocket/man
+COPY headers /opt/fpocket/headers
+COPY obj /opt/fpocket/obj
+COPY scripts /opt/fpocket/scripts
+COPY bin /opt/fpocket/bin
+COPY plugins/LINUXAMD64 /opt/fpocket/plugins/LINUXAMD64
+COPY plugins/include /opt/fpocket/plugins/include
+COPY plugins/noarch /opt/fpocket/plugins/noarch
+
+WORKDIR /opt/fpocket
+
+RUN make; make install; make clean
+
+WORKDIR /WORKDIR
+
+CMD ["fpocket"]
--- a/README.md
+++ b/README.md
@@ -1,5 +1,9 @@

-![fpocket logo](doc/images/fpocket_logo.png)
+![fpocket logo](doc/images/fpocket_logo.png) 
+
+[![Build Status](https://dev.azure.com/3decision/fpocket/_apis/build/status/Discngine.fpocket?branchName=master)](https://dev.azure.com/3decision/fpocket/_build/latest?definitionId=2&branchName=master)
+[![Join the chat at https://gitter.im/fpocket/community](https://badges.gitter.im/Join%20Chat.svg)](https://gitter.im/fpocket/community?utm_source=badge&utm_medium=badge&utm_content=badge)
+

 The fpocket suite of programs is a very fast open source protein pocket detection algorithm based on Voronoi tessellation. The platform is suited for the scientific community willing to develop new scoring functions and extract pocket descriptors on a large scale level.

@@ -29,7 +33,7 @@ mdpocket:

 ## Getting Started

-### Prerequisites
+### Prerequisites (if you want to compile it)

 The most recent versions (starting with fpocket 3.0) make use of the molfile plugin from VMD. This plugin is shipped with fpocket. However, now you need to install the netcdf library on your system. This is typically called netcdf-devel or so, depending on you linux distribution.
 fpocket needs to be compiled to run on your machine. For this you'll need the gnu c compiler (or another one).
@@ -52,6 +56,35 @@ sudo port install netcdf
 export LIBRARY_PATH=/opt/local/lib
 ```

+### Docker Image
+
+#### Using the official fpocket docker image
+
+The following command will pull the latest fpocket docker image from the dockerhub. 
+
+```bash
+docker pull fpocket/fpocket
+```
+
+#### Building the docker image
+
+
+You can create a docker image with fpocket using the provided Dockerfile of the repo (obviously you'd need docker to do that): 
+
+```bash
+docker build -t fpocket/fpocket .
+```
+
+#### Using the docker image
+
+This will build fpocket into your local fpocket/fpocket image. You can then run fpocket/mdpocket etc using: 
+
+```bash
+docker run -v `pwd`:/WORKDIR fpocket/fpocket fpocket -f data/sample/1UYD.pdb
+```
+
+Here you mount your current directory with your input files into the preconfigured `/WORKDIR` in the docker container and then run fpocket on a file in that mounted folder.
+
 ### Installing

 Download the sources from github via the website or using git clone and then build and deploy fpocket using the following commands.
@@ -142,6 +175,7 @@ Please read [CONTRIBUTING.md](https://gist.github.com/PurpleBooth/b24679402957c6

 * **Peter Schmidtke** - *Initial work* - [pschmidtke](https://github.com/pschmidtke)
 * **Vincent Le Guilloux** - *Initial work* - [leguilv](https://github.com/leguilv)
+* **Mael Shorkar** - *Chain handling* - [leguilv](https://github.com/shorkarmael)


 ## License
--- a/azure-pipelines.yml
+++ b/azure-pipelines.yml
@@ -0,0 +1,49 @@
+# C/C++ with GCC
+# Build your C/C++ project with GCC using make.
+# Add steps that publish test results, save build artifacts, deploy, and more:
+# https://docs.microsoft.com/azure/devops/pipelines/apps/c-cpp/gcc
+
+trigger: none                       # will disable CI builds entirely i.e. merges, check-ins do not trigger this build
+
+pr:
+  - master                          # trigger on a PR to master
+
+jobs:
+ - job: build_and_test_linux
+   pool:
+      vmImage: 'ubuntu-latest'
+   steps:
+      - script: conda env create --file tests/environment.yml --name fpocket_test
+        displayName: Create Anaconda environment
+      - script: conda env list
+        displayName:  environment installation verification
+      - task: Bash@3
+        inputs:
+          targetType: 'inline'
+          script: |
+            eval "$(conda shell.bash hook)"
+            sudo apt-get install libnetcdf-dev
+            conda activate fpocket_test
+            make
+            pytest
+        displayName: Active
+
+ - job: build_and_test_mac
+   pool:
+      vmImage: 'macOS-10.14'
+   steps:
+      - bash: sudo chown -R $USER $CONDA
+      - script: conda env create --file tests/environment.yml --name fpocket_test
+        displayName: Create Anaconda environment
+      - script: conda env list
+        displayName:  environment installation verification
+      - task: Bash@3
+        inputs:
+          targetType: 'inline'
+          script: |
+            eval "$(conda shell.bash hook)"
+            conda activate fpocket_test
+            make fpocket ARCH=MACOSXX86_64
+            pytest
+        displayName: Active
+
--- a/tests/reference_output/explicit/1UYD_out/1UYD.pml
+++ b/tests/reference_output/explicit/1UYD_out/1UYD.pml
@@ -0,0 +1,15 @@
+from pymol import cmd,stored
+load 1UYD_out.pdb
+#select pockets, resn STP
+stored.list=[]
+cmd.iterate("(resn STP)","stored.list.append(resi)")	#read info about residues STP
+#print stored.list
+lastSTP=stored.list[-1]	#get the index of the last residu
+hide lines, resn STP
+
+#show spheres, resn STP
+for my_index in range(1,int(lastSTP)+1): cmd.select("pocket"+str(my_index), "resn STP and resi "+str(my_index))
+for my_index in range(2,int(lastSTP)+2): cmd.color(my_index,"pocket"+str(my_index))
+for my_index in range(1,int(lastSTP)+1): cmd.show("spheres","pocket"+str(my_index))
+for my_index in range(1,int(lastSTP)+1): cmd.set("sphere_scale","0.3","pocket"+str(my_index))
+for my_index in range(1,int(lastSTP)+1): cmd.set("sphere_transparency","0.1","pocket"+str(my_index))
--- a/tests/reference_output/explicit/1UYD_out/1UYD.tcl
+++ b/tests/reference_output/explicit/1UYD_out/1UYD.tcl
@@ -0,0 +1,24 @@
+proc highlighting { colorId representation id selection } {
+   puts "highlighting $id"
+   mol representation $representation
+   mol material "Diffuse" 
+    mol color $colorId
+   mol selection $selection
+   mol addrep $id
+}
+
+set id [mol new 1UYD_out.pdb type pdb]
+mol delrep top $id
+highlighting Name "Lines" $id "protein"
+highlighting Name "Licorice" $id "not protein and not resname STP"
+highlighting Element "NewCartoon" $id "protein"
+highlighting "ColorID 7" "VdW 0.4" $id "protein and occupancy>0.95"
+set id [mol new 1UYD_pockets.pqr type pqr]
+                        mol selection "all" 
+                         mol material "Glass3" 
+                         mol delrep top $id 
+                         mol representation "QuickSurf 0.3" 
+                         mol color ResId $id 
+                         mol addrep $id 
+highlighting Index "Points 1" $id "resname STP"
+display rendermode GLSL
--- a/tests/reference_output/explicit/1UYD_out/1UYD_PYMOL.sh
+++ b/tests/reference_output/explicit/1UYD_out/1UYD_PYMOL.sh
@@ -0,0 +1,2 @@
+#!/bin/bash
+pymol 1UYD.pml
--- a/tests/reference_output/explicit/1UYD_out/1UYD_VMD.sh
+++ b/tests/reference_output/explicit/1UYD_out/1UYD_VMD.sh
@@ -0,0 +1,2 @@
+#!/bin/bash
+vmd 1UYD_out.pdb -e 1UYD.tcl
--- a/tests/reference_output/explicit/1UYD_out/1UYD_info.txt
+++ b/tests/reference_output/explicit/1UYD_out/1UYD_info.txt
@@ -0,0 +1,21 @@
+Pocket 1 :
+	Score : 	0.071
+	Druggability Score : 	1.000
+	Number of Alpha Spheres : 	140
+	Total SASA : 	164.871
+	Polar SASA : 	54.976
+	Apolar SASA : 	109.894
+	Volume : 	1444.387
+	Mean local hydrophobic density : 	71.365
+	Mean alpha sphere radius :	4.288
+	Mean alp. sph. solvent access : 	0.449
+	Apolar alpha sphere proportion : 	0.607
+	Hydrophobicity score:	43.269
+	Volume score: 	 4.038
+	Polarity score:	 9
+	Charge score :	 -2
+	Proportion of polar atoms: 	30.882
+	Alpha sphere density : 	6.409
+	Cent. of mass - Alpha Sphere max dist: 	15.519
+	Flexibility : 	0.000
+
--- a/tests/reference_output/explicit/1UYD_out/1UYD_out.pdb
+++ b/tests/reference_output/explicit/1UYD_out/1UYD_out.pdb
--- a/tests/reference_output/explicit/1UYD_out/1UYD_pockets.pqr
+++ b/tests/reference_output/explicit/1UYD_out/1UYD_pockets.pqr
@@ -0,0 +1,145 @@
+HEADER
+HEADER This is a pqr format file writen by the programm fpocket.                 
+HEADER It contains all the pocket vertices found by fpocket.                    
+ATOM      1    C STP     1       4.438   2.942  23.777    0.00     5.77
+ATOM      2    C STP     1       7.785   6.838  24.439    0.00     3.59
+ATOM      3    C STP     1       5.774   9.979  23.751    0.00     4.47
+ATOM      4    C STP     1       4.349   9.667  23.812    0.00     4.63
+ATOM      5    O STP     1      -1.508  10.969  24.938    0.00     3.99
+ATOM      6    O STP     1       6.817   8.930  24.068    0.00     4.02
+ATOM      7    C STP     1       5.854   9.885  23.690    0.00     4.50
+ATOM      8    O STP     1       4.623   9.304  23.580    0.00     4.68
+ATOM      9    O STP     1       7.615   6.878  24.306    0.00     3.76
+ATOM     10    O STP     1       7.083   7.215  24.474    0.00     3.93
+ATOM     11    C STP     1       4.781   3.608  23.734    0.00     5.36
+ATOM     12    O STP     1       4.350   3.589  23.785    0.00     5.62
+ATOM     13    O STP     1       3.774   5.096  24.297    0.00     5.56
+ATOM     14    O STP     1       8.887  11.600  24.709    0.00     3.43
+ATOM     15    C STP     1      -0.732  13.051  21.091    0.00     3.58
+ATOM     16    C STP     1      -0.386  13.047  21.225    0.00     3.58
+ATOM     17    C STP     1       1.985   8.077  24.998    0.00     5.05
+ATOM     18    O STP     1      -1.558  11.234  24.081    0.00     3.83
+ATOM     19    O STP     1      -1.802  11.344  23.665    0.00     3.62
+ATOM     20    C STP     1       1.439   6.589  26.137    0.00     5.33
+ATOM     21    C STP     1       1.401   6.281  26.446    0.00     5.38
+ATOM     22    O STP     1       2.900   2.193  25.601    0.00     6.03
+ATOM     23    C STP     1       2.619   4.531  26.022    0.00     5.65
+ATOM     24    O STP     1       3.075   2.781  25.620    0.00     6.01
+ATOM     25    C STP     1       2.836   4.265  25.908    0.00     5.76
+ATOM     26    C STP     1       3.109   4.529  25.278    0.00     5.68
+ATOM     27    C STP     1       1.058   6.169  26.534    0.00     5.10
+ATOM     28    C STP     1       1.286   6.222  26.449    0.00     5.29
+ATOM     29    O STP     1       0.976   6.514  25.971    0.00     4.90
+ATOM     30    O STP     1      -1.699  12.544  22.872    0.00     3.86
+ATOM     31    O STP     1      -1.739  12.698  22.218    0.00     3.70
+ATOM     32    O STP     1      -1.975  11.852  23.036    0.00     3.54
+ATOM     33    O STP     1       4.808   9.249  20.954    0.00     3.42
+ATOM     34    C STP     1       0.563  12.588  23.454    0.00     4.19
+ATOM     35    O STP     1      -0.950  10.812  25.145    0.00     4.16
+ATOM     36    C STP     1       0.277  13.297  21.360    0.00     3.50
+ATOM     37    C STP     1       0.736  12.678  23.430    0.00     4.18
+ATOM     38    O STP     1       4.069   8.361  23.673    0.00     4.74
+ATOM     39    O STP     1       3.829   8.394  23.811    0.00     4.72
+ATOM     40    O STP     1       3.544   5.656  24.137    0.00     5.44
+ATOM     41    O STP     1       2.698   6.119  24.606    0.00     5.34
+ATOM     42    O STP     1       3.704   4.981  21.686    0.00     4.38
+ATOM     43    O STP     1       2.119   7.537  24.862    0.00     5.11
+ATOM     44    O STP     1       2.195   6.739  24.864    0.00     5.27
+ATOM     45    O STP     1       0.753   6.534  22.979    0.00     3.53
+ATOM     46    O STP     1       0.730   6.506  22.916    0.00     3.49
+ATOM     47    O STP     1       1.477   7.589  24.040    0.00     4.21
+ATOM     48    O STP     1       0.889   7.396  23.257    0.00     3.49
+ATOM     49    C STP     1       0.798   6.226  26.776    0.00     4.87
+ATOM     50    C STP     1       1.341   6.444  26.687    0.00     5.30
+ATOM     51    C STP     1       1.580   6.501  27.729    0.00     4.91
+ATOM     52    C STP     1       7.381  10.470  21.326    0.00     3.51
+ATOM     53    O STP     1       7.972  11.066  23.806    0.00     3.97
+ATOM     54    O STP     1       8.295  11.024  23.750    0.00     3.81
+ATOM     55    O STP     1       7.478  10.337  23.282    0.00     4.27
+ATOM     56    O STP     1       7.280  10.418  23.358    0.00     4.38
+ATOM     57    C STP     1       7.156  10.473  23.341    0.00     4.42
+ATOM     58    C STP     1       1.424  11.066  24.202    0.00     4.18
+ATOM     59    C STP     1       2.034   9.777  24.491    0.00     4.45
+ATOM     60    C STP     1       3.535  10.777  24.109    0.00     4.44
+ATOM     61    C STP     1       2.865   9.315  24.545    0.00     4.73
+ATOM     62    C STP     1       2.787   9.240  24.571    0.00     4.75
+ATOM     63    C STP     1       2.057   8.536  24.990    0.00     4.97
+ATOM     64    C STP     1       2.895  11.680  23.923    0.00     4.23
+ATOM     65    C STP     1       2.330  11.918  23.906    0.00     4.17
+ATOM     66    C STP     1       1.876   8.361  25.133    0.00     5.03
+ATOM     67    C STP     1       0.249  10.171  25.029    0.00     4.31
+ATOM     68    C STP     1      -0.088  10.016  25.481    0.00     4.28
+ATOM     69    C STP     1       1.463  14.193  23.946    0.00     3.61
+ATOM     70    C STP     1       3.864  14.031  24.821    0.00     3.91
+ATOM     71    C STP     1       0.172  12.525  23.583    0.00     4.14
+ATOM     72    C STP     1      -1.579  12.507  23.063    0.00     3.90
+ATOM     73    O STP     1      -1.912  11.626  24.998    0.00     3.45
+ATOM     74    O STP     1      -0.989  11.052  24.874    0.00     4.19
+ATOM     75    C STP     1      -0.879  11.128  24.694    0.00     4.20
+ATOM     76    O STP     1      -1.354  11.116  24.781    0.00     4.07
+ATOM     77    O STP     1      -1.288  11.285  24.407    0.00     4.07
+ATOM     78    O STP     1      -1.482  10.096  27.670    0.00     3.55
+ATOM     79    O STP     1       1.783   6.931  28.759    0.00     4.60
+ATOM     80    O STP     1       1.714   6.908  28.614    0.00     4.66
+ATOM     81    C STP     1       1.364   7.758  26.075    0.00     5.10
+ATOM     82    C STP     1       1.432   7.925  25.935    0.00     5.06
+ATOM     83    C STP     1       1.051   8.311  25.945    0.00     4.81
+ATOM     84    C STP     1       1.245   7.202  26.885    0.00     5.09
+ATOM     85    C STP     1       1.618   7.073  28.344    0.00     4.66
+ATOM     86    C STP     1      -0.008   8.421  27.485    0.00     4.02
+ATOM     87    O STP     1       1.812   7.179  28.734    0.00     4.49
+ATOM     88    O STP     1      -1.242  10.098  27.540    0.00     3.66
+ATOM     89    C STP     1      -0.795  10.331  26.577    0.00     3.87
+ATOM     90    C STP     1      -0.351  10.061  26.183    0.00     4.04
+ATOM     91    C STP     1       5.216  14.534  25.639    0.00     4.31
+ATOM     92    C STP     1       6.844  13.993  25.301    0.00     4.31
+ATOM     93    C STP     1       4.953  13.937  25.159    0.00     4.18
+ATOM     94    C STP     1       6.895  13.161  24.861    0.00     4.13
+ATOM     95    C STP     1       6.336  11.714  24.056    0.00     4.19
+ATOM     96    C STP     1       7.101  11.566  23.730    0.00     4.23
+ATOM     97    C STP     1       7.064  11.491  23.691    0.00     4.25
+ATOM     98    C STP     1       4.397  14.033  24.909    0.00     4.08
+ATOM     99    C STP     1       4.395  14.034  24.909    0.00     4.08
+ATOM    100    C STP     1       4.116  14.428  25.075    0.00     4.00
+ATOM    101    C STP     1       4.854  14.788  25.584    0.00     4.24
+ATOM    102    C STP     1       3.927  14.727  25.118    0.00     3.90
+ATOM    103    C STP     1       4.371  15.015  25.725    0.00     4.02
+ATOM    104    C STP     1       4.329  14.825  25.421    0.00     4.07
+ATOM    105    C STP     1       4.599  14.941  25.596    0.00     4.17
+ATOM    106    C STP     1      11.147  15.077  26.485    0.00     3.81
+ATOM    107    C STP     1       4.407  14.017  24.905    0.00     4.09
+ATOM    108    C STP     1       4.436  13.999  24.911    0.00     4.09
+ATOM    109    C STP     1       4.748  13.478  24.902    0.00     4.10
+ATOM    110    C STP     1       3.975  11.754  24.269    0.00     4.18
+ATOM    111    C STP     1       3.151  11.816  24.008    0.00     4.17
+ATOM    112    C STP     1       5.894  11.911  24.134    0.00     4.08
+ATOM    113    C STP     1       3.984  15.311  26.029    0.00     3.70
+ATOM    114    C STP     1       1.548  14.653  24.159    0.00     3.52
+ATOM    115    C STP     1       1.551  14.776  24.130    0.00     3.45
+ATOM    116    C STP     1       1.848  14.707  24.298    0.00     3.47
+ATOM    117    C STP     1       4.926  15.350  25.662    0.00     4.10
+ATOM    118    C STP     1       6.620  14.280  27.401    0.00     3.53
+ATOM    119    O STP     1      10.896  15.156  26.541    0.00     3.85
+ATOM    120    O STP     1      10.721  14.194  26.674    0.00     3.81
+ATOM    121    O STP     1      11.366  14.623  26.733    0.00     4.01
+ATOM    122    O STP     1       9.184  13.635  26.450    0.00     3.80
+ATOM    123    O STP     1      10.363  15.394  26.388    0.00     3.75
+ATOM    124    O STP     1      10.557  15.655  26.584    0.00     3.67
+ATOM    125    O STP     1       6.897  14.234  25.492    0.00     4.38
+ATOM    126    O STP     1       7.349  14.139  25.864    0.00     4.27
+ATOM    127    O STP     1       7.403  14.166  26.142    0.00     4.18
+ATOM    128    O STP     1       7.664  14.151  26.041    0.00     4.19
+ATOM    129    O STP     1       6.658  14.520  26.744    0.00     3.94
+ATOM    130    C STP     1       5.424  15.941  26.511    0.00     3.40
+ATOM    131    C STP     1       5.487  15.835  26.436    0.00     3.49
+ATOM    132    C STP     1       7.227  14.775  25.129    0.00     3.96
+ATOM    133    O STP     1       7.217  14.760  25.143    0.00     3.97
+ATOM    134    O STP     1       7.249  14.785  25.136    0.00     3.95
+ATOM    135    C STP     1       5.482  15.772  26.370    0.00     3.54
+ATOM    136    C STP     1       5.091  15.244  25.653    0.00     4.15
+ATOM    137    C STP     1       5.067  15.273  25.656    0.00     4.14
+ATOM    138    C STP     1       5.814  14.647  25.758    0.00     4.34
+ATOM    139    C STP     1       5.861  14.632  25.749    0.00     4.33
+ATOM    140    C STP     1       5.829  14.647  25.770    0.00     4.33
+TER
+END
--- a/tests/reference_output/explicit/1UYD_out/pockets/pocket1_atm.pdb
+++ b/tests/reference_output/explicit/1UYD_out/pockets/pocket1_atm.pdb
@@ -0,0 +1,90 @@
+HEADER
+HEADER This is a pdb format file writen by the programm fpocket.                 
+HEADER It represents the atoms contacted by the voronoi vertices of the pocket.  
+HEADER                                                                           
+HEADER Information about the pocket     1:
+HEADER 0  - Pocket Score                      : 0.0712
+HEADER 1  - Drug Score                        : 1.0000
+HEADER 2  - Number of alpha spheres           :   140
+HEADER 3  - Mean alpha-sphere radius          : 4.2885
+HEADER 4  - Mean alpha-sphere Solvent Acc.    : 0.4495
+HEADER 5  - Mean B-factor of pocket residues  : 0.0000
+HEADER 6  - Hydrophobicity Score              : 43.2692
+HEADER 7  - Polarity Score                    :     9
+HEADER 8  - Amino Acid based volume Score     : 4.0385
+HEADER 9  - Pocket volume (Monte Carlo)       : 1444.3872
+HEADER 10  -Pocket volume (convex hull)       : 465.4121
+HEADER 11 - Charge Score                      :    -2
+HEADER 12 - Local hydrophobic density Score   : 71.3647
+HEADER 13 - Number of apolar alpha sphere     :    85
+HEADER 14 - Proportion of apolar alpha sphere : 0.6071
+ATOM    921   CA GLY A 135       7.329   5.006  19.231  0.00  0.00           C 0
+ATOM    317  OD2 ASP A  54      -0.471   3.918  20.908  0.00  0.00           O 0
+ATOM    747  CG2 ILE A 110       9.941   4.043  25.116  0.00  0.00           C 0
+ATOM    748  CD1 ILE A 110       8.312   5.037  27.504  0.00  0.00           C 0
+ATOM    745   CB ILE A 110      10.451   5.101  26.110  0.00  0.00           C 0
+ATOM    725    O LEU A 107      10.269   8.807  26.132  0.65  1.07           O 0
+ATOM    939   CB PHE A 138       4.805  12.603  20.262  0.00  0.00           C 0
+ATOM    729  CD2 LEU A 107       6.011   8.589  27.995  0.00  0.00           C 0
+ATOM    726   CB LEU A 107       7.835  10.315  27.706  0.00  0.00           C 0
+ATOM    728  CD1 LEU A 107       5.486  11.007  28.094  0.00  0.00           C 0
+ATOM    297  ND2 ASN A  51       1.685  10.358  20.090  0.00  0.00           N 0
+ATOM    322   CB ALA A  55      -3.732   7.859  26.069  0.00  0.00           C 0
+ATOM    629  OD2 ASP A  93      -5.250  12.211  24.343  0.00  0.00           O 0
+ATOM   1297  OG1 THR A 184      -2.825  13.382  27.826  0.00  0.00           O 0
+ATOM    293    O ASN A  51      -2.550   7.762  22.810  0.56  1.07           O 0
+ATOM    923    O GLY A 135       7.398   7.044  20.561  0.59  4.29           O 0
+ATOM    724    C LEU A 107      10.170   9.520  27.110  0.00  0.00           C 0
+ATOM    957   OH TYR A 139      10.408  14.067  22.882  0.68  3.21           O 0
+ATOM   1314  CG2 VAL A 186      -1.059  16.328  22.486  0.00  0.00           C 0
+ATOM    294   CB ASN A  51      -0.500   9.491  20.841  0.00  0.00           C 0
+ATOM    271    O LEU A  48      -2.902  10.967  19.157  0.00  0.00           O 0
+ATOM    275  CD2 LEU A  48       0.650  14.227  18.009  0.00  0.00           C 0
+ATOM    295   CG ASN A  51       0.891   9.265  20.218  0.00  0.00           C 0
+ATOM    292    C ASN A  51      -2.566   8.364  21.757  0.00  0.00           C 0
+ATOM    298    N SER A  52      -3.580   9.144  21.406  0.00  0.00           N 0
+ATOM    314   CB ASP A  54      -1.972   4.306  22.744  0.00  0.00           C 0
+ATOM    345   CD LYS A  58      -1.189   3.106  29.938  0.00  0.00           C 0
+ATOM    347   NZ LYS A  58       1.037   3.136  31.258  0.00  0.00           N 0
+ATOM    318    N ALA A  55      -3.727   5.804  24.805  0.00  0.00           N 0
+ATOM    319   CA ALA A  55      -4.021   6.378  26.112  0.00  0.00           C 0
+ATOM    303   OG SER A  52      -5.207  11.547  21.613  0.48  2.14           O 0
+ATOM    935    N PHE A 138       4.881  11.233  18.164  0.00  0.00           N 0
+ATOM    660   CE MET A  98       1.031  13.622  27.487  0.00  0.00           C 0
+ATOM    941  CD1 PHE A 138       3.473  14.667  20.982  0.00  0.00           C 0
+ATOM    296  OD1 ASN A  51       1.250   8.116  19.865  0.62  5.36           O 0
+ATOM    291   CA ASN A  51      -1.395   8.242  20.762  0.00  0.00           C 0
+ATOM    647  CG2 ILE A  96      -2.705   6.940  30.078  0.00  0.00           C 0
+ATOM    955  CE2 TYR A 139       9.897  12.867  20.832  0.00  0.00           C 0
+ATOM    925   CA VAL A 136       8.331   8.608  18.506  0.00  0.00           C 0
+ATOM    753   CB ALA A 111      11.602   9.225  23.194  0.00  0.00           C 0
+ATOM    659   SD MET A  98       2.323  12.442  28.046  0.00  0.00           S 0
+ATOM    943  CE1 PHE A 138       3.386  15.978  21.463  0.00  0.00           C 0
+ATOM   1298  CG2 THR A 184      -2.118  14.890  26.102  0.00  0.00           C 0
+ATOM   1296   CB THR A 184      -3.360  14.202  26.782  0.00  0.00           C 0
+ATOM    649    N GLY A  97      -3.592  10.108  30.530  0.00  0.00           N 0
+ATOM    652    O GLY A  97      -0.982   9.715  31.168  0.59  1.07           O 0
+ATOM    689  OD2 ASP A 102       3.245   9.344  32.398  0.70  5.36           O 0
+ATOM    658   CG MET A  98       1.514  11.608  29.411  0.00  0.00           C 0
+ATOM    944  CE2 PHE A 138       5.823  16.040  21.651  0.00  0.00           C 0
+ATOM    697  CD2 LEU A 103       4.295  15.610  29.705  0.00  0.00           C 0
+ATOM    942  CD2 PHE A 138       5.899  14.705  21.159  0.00  0.00           C 0
+ATOM    945   CZ PHE A 138       4.564  16.672  21.797  0.00  0.00           C 0
+ATOM   1039  CG2 VAL A 150       2.163  18.153  24.511  0.00  0.00           C 0
+ATOM     55  CD1 PHE A  22      13.087  17.262  24.033  0.00  0.00           C 0
+ATOM     57  CE1 PHE A  22      11.774  17.738  23.825  0.00  0.00           C 0
+ATOM   1196  CE2 PHE A 170      12.833  18.086  28.115  0.00  0.00           C 0
+ATOM    940   CG PHE A 138       4.730  14.010  20.833  0.00  0.00           C 0
+ATOM   1038  CG1 VAL A 150       0.847  17.227  26.458  0.00  0.00           C 0
+ATOM   1140  CD2 TRP A 162       6.147  19.241  26.093  0.00  0.00           C 0
+ATOM    693    O LEU A 103       8.948  15.292  29.858  0.32  4.29           O 0
+ATOM    691   CA LEU A 103       6.946  14.622  30.902  0.00  0.00           C 0
+ATOM    731   CA GLY A 108      12.285  10.723  26.676  0.00  0.00           C 0
+ATOM    730    N GLY A 108      11.053  10.476  27.422  0.44  1.09           N 0
+ATOM   1141  NE1 TRP A 162       7.972  18.233  26.915  0.00  0.00           N 0
+ATOM   1139  CD1 TRP A 162       7.121  18.505  27.971  0.00  0.00           C 0
+ATOM   1138   CG TRP A 162       6.008  19.134  27.536  0.00  0.00           C 0
+ATOM   1144  CZ2 TRP A 162       7.884  18.614  24.422  0.00  0.00           C 0
+ATOM   1142  CE2 TRP A 162       7.409  18.680  25.751  0.00  0.00           C 0
+TER
+END
--- a/tests/reference_output/explicit/1UYD_out/pockets/pocket1_vert.pqr
+++ b/tests/reference_output/explicit/1UYD_out/pockets/pocket1_vert.pqr
@@ -0,0 +1,162 @@
+HEADER
+HEADER This is a pqr format file writen by the programm fpocket.                 
+HEADER It represent the voronoi vertices of a single pocket found by the         
+HEADER algorithm.                                                                
+HEADER                                                                           
+HEADER Information about the pocket     1:
+HEADER 0  - Pocket Score                      : 0.0712
+HEADER 1  - Drug Score                        : 1.0000
+HEADER 2  - Number of V. Vertices             :   140
+HEADER 3  - Mean alpha-sphere radius          : 4.2885
+HEADER 4  - Mean alpha-sphere SA              : 0.4495
+HEADER 5  - Mean B-factor                     : 0.0000
+HEADER 6  - Hydrophobicity Score              : 43.2692
+HEADER 7  - Polarity Score                    :     9
+HEADER 8  - Volume Score                      : 4.0385
+HEADER 9  - Real volume (approximation)       : 1444.3872
+HEADER 10 - Charge Score                      :    -2
+HEADER 11 - Local hydrophobic density Score   : 71.3647
+HEADER 12 - Number of apolar alpha sphere     :    85
+HEADER 13 - Proportion of apolar alpha sphere : 0.6071
+ATOM      1    C STP     1       4.438   2.942  23.777    0.00     5.77
+ATOM      2    C STP     1       7.785   6.838  24.439    0.00     3.59
+ATOM      3    C STP     1       5.774   9.979  23.751    0.00     4.47
+ATOM      4    C STP     1       4.349   9.667  23.812    0.00     4.63
+ATOM      5    O STP     1      -1.508  10.969  24.938    0.00     3.99
+ATOM      6    O STP     1       6.817   8.930  24.068    0.00     4.02
+ATOM      7    C STP     1       5.854   9.885  23.690    0.00     4.50
+ATOM      8    O STP     1       4.623   9.304  23.580    0.00     4.68
+ATOM      9    O STP     1       7.615   6.878  24.306    0.00     3.76
+ATOM     10    O STP     1       7.083   7.215  24.474    0.00     3.93
+ATOM     11    C STP     1       4.781   3.608  23.734    0.00     5.36
+ATOM     12    O STP     1       4.350   3.589  23.785    0.00     5.62
+ATOM     13    O STP     1       3.774   5.096  24.297    0.00     5.56
+ATOM     14    O STP     1       8.887  11.600  24.709    0.00     3.43
+ATOM     15    C STP     1      -0.732  13.051  21.091    0.00     3.58
+ATOM     16    C STP     1      -0.386  13.047  21.225    0.00     3.58
+ATOM     17    C STP     1       1.985   8.077  24.998    0.00     5.05
+ATOM     18    O STP     1      -1.558  11.234  24.081    0.00     3.83
+ATOM     19    O STP     1      -1.802  11.344  23.665    0.00     3.62
+ATOM     20    C STP     1       1.439   6.589  26.137    0.00     5.33
+ATOM     21    C STP     1       1.401   6.281  26.446    0.00     5.38
+ATOM     22    O STP     1       2.900   2.193  25.601    0.00     6.03
+ATOM     23    C STP     1       2.619   4.531  26.022    0.00     5.65
+ATOM     24    O STP     1       3.075   2.781  25.620    0.00     6.01
+ATOM     25    C STP     1       2.836   4.265  25.908    0.00     5.76
+ATOM     26    C STP     1       3.109   4.529  25.278    0.00     5.68
+ATOM     27    C STP     1       1.058   6.169  26.534    0.00     5.10
+ATOM     28    C STP     1       1.286   6.222  26.449    0.00     5.29
+ATOM     29    O STP     1       0.976   6.514  25.971    0.00     4.90
+ATOM     30    O STP     1      -1.699  12.544  22.872    0.00     3.86
+ATOM     31    O STP     1      -1.739  12.698  22.218    0.00     3.70
+ATOM     32    O STP     1      -1.975  11.852  23.036    0.00     3.54
+ATOM     33    O STP     1       4.808   9.249  20.954    0.00     3.42
+ATOM     34    C STP     1       0.563  12.588  23.454    0.00     4.19
+ATOM     35    O STP     1      -0.950  10.812  25.145    0.00     4.16
+ATOM     36    C STP     1       0.277  13.297  21.360    0.00     3.50
+ATOM     37    C STP     1       0.736  12.678  23.430    0.00     4.18
+ATOM     38    O STP     1       4.069   8.361  23.673    0.00     4.74
+ATOM     39    O STP     1       3.829   8.394  23.811    0.00     4.72
+ATOM     40    O STP     1       3.544   5.656  24.137    0.00     5.44
+ATOM     41    O STP     1       2.698   6.119  24.606    0.00     5.34
+ATOM     42    O STP     1       3.704   4.981  21.686    0.00     4.38
+ATOM     43    O STP     1       2.119   7.537  24.862    0.00     5.11
+ATOM     44    O STP     1       2.195   6.739  24.864    0.00     5.27
+ATOM     45    O STP     1       0.753   6.534  22.979    0.00     3.53
+ATOM     46    O STP     1       0.730   6.506  22.916    0.00     3.49
+ATOM     47    O STP     1       1.477   7.589  24.040    0.00     4.21
+ATOM     48    O STP     1       0.889   7.396  23.257    0.00     3.49
+ATOM     49    C STP     1       0.798   6.226  26.776    0.00     4.87
+ATOM     50    C STP     1       1.341   6.444  26.687    0.00     5.30
+ATOM     51    C STP     1       1.580   6.501  27.729    0.00     4.91
+ATOM     52    C STP     1       7.381  10.470  21.326    0.00     3.51
+ATOM     53    O STP     1       7.972  11.066  23.806    0.00     3.97
+ATOM     54    O STP     1       8.295  11.024  23.750    0.00     3.81
+ATOM     55    O STP     1       7.478  10.337  23.282    0.00     4.27
+ATOM     56    O STP     1       7.280  10.418  23.358    0.00     4.38
+ATOM     57    C STP     1       7.156  10.473  23.341    0.00     4.42
+ATOM     58    C STP     1       1.424  11.066  24.202    0.00     4.18
+ATOM     59    C STP     1       2.034   9.777  24.491    0.00     4.45
+ATOM     60    C STP     1       3.535  10.777  24.109    0.00     4.44
+ATOM     61    C STP     1       2.865   9.315  24.545    0.00     4.73
+ATOM     62    C STP     1       2.787   9.240  24.571    0.00     4.75
+ATOM     63    C STP     1       2.057   8.536  24.990    0.00     4.97
+ATOM     64    C STP     1       2.895  11.680  23.923    0.00     4.23
+ATOM     65    C STP     1       2.330  11.918  23.906    0.00     4.17
+ATOM     66    C STP     1       1.876   8.361  25.133    0.00     5.03
+ATOM     67    C STP     1       0.249  10.171  25.029    0.00     4.31
+ATOM     68    C STP     1      -0.088  10.016  25.481    0.00     4.28
+ATOM     69    C STP     1       1.463  14.193  23.946    0.00     3.61
+ATOM     70    C STP     1       3.864  14.031  24.821    0.00     3.91
+ATOM     71    C STP     1       0.172  12.525  23.583    0.00     4.14
+ATOM     72    C STP     1      -1.579  12.507  23.063    0.00     3.90
+ATOM     73    O STP     1      -1.912  11.626  24.998    0.00     3.45
+ATOM     74    O STP     1      -0.989  11.052  24.874    0.00     4.19
+ATOM     75    C STP     1      -0.879  11.128  24.694    0.00     4.20
+ATOM     76    O STP     1      -1.354  11.116  24.781    0.00     4.07
+ATOM     77    O STP     1      -1.288  11.285  24.407    0.00     4.07
+ATOM     78    O STP     1      -1.482  10.096  27.670    0.00     3.55
+ATOM     79    O STP     1       1.783   6.931  28.759    0.00     4.60
+ATOM     80    O STP     1       1.714   6.908  28.614    0.00     4.66
+ATOM     81    C STP     1       1.364   7.758  26.075    0.00     5.10
+ATOM     82    C STP     1       1.432   7.925  25.935    0.00     5.06
+ATOM     83    C STP     1       1.051   8.311  25.945    0.00     4.81
+ATOM     84    C STP     1       1.245   7.202  26.885    0.00     5.09
+ATOM     85    C STP     1       1.618   7.073  28.344    0.00     4.66
+ATOM     86    C STP     1      -0.008   8.421  27.485    0.00     4.02
+ATOM     87    O STP     1       1.812   7.179  28.734    0.00     4.49
+ATOM     88    O STP     1      -1.242  10.098  27.540    0.00     3.66
+ATOM     89    C STP     1      -0.795  10.331  26.577    0.00     3.87
+ATOM     90    C STP     1      -0.351  10.061  26.183    0.00     4.04
+ATOM     91    C STP     1       5.216  14.534  25.639    0.00     4.31
+ATOM     92    C STP     1       6.844  13.993  25.301    0.00     4.31
+ATOM     93    C STP     1       4.953  13.937  25.159    0.00     4.18
+ATOM     94    C STP     1       6.895  13.161  24.861    0.00     4.13
+ATOM     95    C STP     1       6.336  11.714  24.056    0.00     4.19
+ATOM     96    C STP     1       7.101  11.566  23.730    0.00     4.23
+ATOM     97    C STP     1       7.064  11.491  23.691    0.00     4.25
+ATOM     98    C STP     1       4.397  14.033  24.909    0.00     4.08
+ATOM     99    C STP     1       4.395  14.034  24.909    0.00     4.08
+ATOM    100    C STP     1       4.116  14.428  25.075    0.00     4.00
+ATOM    101    C STP     1       4.854  14.788  25.584    0.00     4.24
+ATOM    102    C STP     1       3.927  14.727  25.118    0.00     3.90
+ATOM    103    C STP     1       4.371  15.015  25.725    0.00     4.02
+ATOM    104    C STP     1       4.329  14.825  25.421    0.00     4.07
+ATOM    105    C STP     1       4.599  14.941  25.596    0.00     4.17
+ATOM    106    C STP     1      11.147  15.077  26.485    0.00     3.81
+ATOM    107    C STP     1       4.407  14.017  24.905    0.00     4.09
+ATOM    108    C STP     1       4.436  13.999  24.911    0.00     4.09
+ATOM    109    C STP     1       4.748  13.478  24.902    0.00     4.10
+ATOM    110    C STP     1       3.975  11.754  24.269    0.00     4.18
+ATOM    111    C STP     1       3.151  11.816  24.008    0.00     4.17
+ATOM    112    C STP     1       5.894  11.911  24.134    0.00     4.08
+ATOM    113    C STP     1       3.984  15.311  26.029    0.00     3.70
+ATOM    114    C STP     1       1.548  14.653  24.159    0.00     3.52
+ATOM    115    C STP     1       1.551  14.776  24.130    0.00     3.45
+ATOM    116    C STP     1       1.848  14.707  24.298    0.00     3.47
+ATOM    117    C STP     1       4.926  15.350  25.662    0.00     4.10
+ATOM    118    C STP     1       6.620  14.280  27.401    0.00     3.53
+ATOM    119    O STP     1      10.896  15.156  26.541    0.00     3.85
+ATOM    120    O STP     1      10.721  14.194  26.674    0.00     3.81
+ATOM    121    O STP     1      11.366  14.623  26.733    0.00     4.01
+ATOM    122    O STP     1       9.184  13.635  26.450    0.00     3.80
+ATOM    123    O STP     1      10.363  15.394  26.388    0.00     3.75
+ATOM    124    O STP     1      10.557  15.655  26.584    0.00     3.67
+ATOM    125    O STP     1       6.897  14.234  25.492    0.00     4.38
+ATOM    126    O STP     1       7.349  14.139  25.864    0.00     4.27
+ATOM    127    O STP     1       7.403  14.166  26.142    0.00     4.18
+ATOM    128    O STP     1       7.664  14.151  26.041    0.00     4.19
+ATOM    129    O STP     1       6.658  14.520  26.744    0.00     3.94
+ATOM    130    C STP     1       5.424  15.941  26.511    0.00     3.40
+ATOM    131    C STP     1       5.487  15.835  26.436    0.00     3.49
+ATOM    132    C STP     1       7.227  14.775  25.129    0.00     3.96
+ATOM    133    O STP     1       7.217  14.760  25.143    0.00     3.97
+ATOM    134    O STP     1       7.249  14.785  25.136    0.00     3.95
+ATOM    135    C STP     1       5.482  15.772  26.370    0.00     3.54
+ATOM    136    C STP     1       5.091  15.244  25.653    0.00     4.15
+ATOM    137    C STP     1       5.067  15.273  25.656    0.00     4.14
+ATOM    138    C STP     1       5.814  14.647  25.758    0.00     4.34
+ATOM    139    C STP     1       5.861  14.632  25.749    0.00     4.33
+ATOM    140    C STP     1       5.829  14.647  25.770    0.00     4.33
+TER
+END
--- a/tests/test_fpocket.py
+++ b/tests/test_fpocket.py
@@ -39,22 +39,25 @@ def fpocket_out_test_default_different(pdb_code,params=""):



-def fpocket_out_test_default_equal(pdb_code,params=""):
+def fpocket_out_test_default_equal(pdb_code,params="",explicit=False):
+    reference_folder="tests/reference_output/"
+    if explicit:
+        reference_folder="tests/reference_output/explicit/"
    os.system("bin/fpocket -f data/sample/"+pdb_code+".pdb"+" "+params)
-    file_list=os.listdir("tests/reference_output/"+pdb_code+"_out/")
+    file_list=os.listdir(reference_folder+pdb_code+"_out/")
    for filename in file_list:
        test_out='data/sample/'+pdb_code+'_out/'+filename
-        reference_out='tests/reference_output/'+pdb_code+'_out/'+filename
+        reference_out=reference_folder+pdb_code+'_out/'+filename
        if filename != pdb_code+'_info.txt' and os.path.isfile(test_out):
            assert(filecmp.cmp(test_out,reference_out))
        else: 
            if os.path.isfile(test_out):
                compare_all_but_volume(test_out,reference_out)
            else: #that the pockets folder
-                pocket_file_list=os.listdir("tests/reference_output/"+pdb_code+"_out/"+filename)
+                pocket_file_list=os.listdir(reference_folder+pdb_code+"_out/"+filename)
                for pocket_file_name in pocket_file_list:
                    test_out='data/sample/'+pdb_code+'_out/'+filename+'/'+pocket_file_name
-                    reference_out='tests/reference_output/'+pdb_code+'_out/'+filename+'/'+pocket_file_name
+                    reference_out=reference_folder+pdb_code+'_out/'+filename+'/'+pocket_file_name
                    compare_all_but_volume(test_out,reference_out)
    os.system("rm -rf data/sample/"+pdb_code+"_out")

@@ -96,4 +99,12 @@ def test_pdb_list_different_clustering_threshold():
    for pdb_code in pdb_list:
        fpocket_out_test_default_different(pdb_code,params="-D 3.6")
    
-
+    
+def test_explicit_pocket_detection():
+    """
+    Test fpocket explicit pocket detection of the PU8 binding site.
+    """
+    pdb_list=['1UYD']
+    for pdb_code in pdb_list:
+        fpocket_out_test_default_equal(pdb_code,params="-r 1224:PU8:A",explicit=True)
+
Author	SHA1	Message	Date
pschmidtke	ed7ff872e4	docker file and documentation update	2020-06-13 23:40:21 +02:00
Peter Schmidtke	db835c175b	trigger build only on PR's on master	2020-06-13 19:45:57 +02:00
Peter Schmidtke	64f94d710a	correction on gitter badge placement	2020-06-13 18:53:43 +02:00
Peter Schmidtke	2d4c972862	adding gitter badge	2020-06-13 18:51:16 +02:00
pschmidtke	bd700f5c2c	adding explicit pocket to test cases	2020-06-13 18:27:10 +02:00
Peter Schmidtke	9b973a7470	Adding build status badges	2020-06-13 18:11:50 +02:00
Peter Schmidtke	933f62c93d	Update azure-pipelines.yml for Azure Pipelines	2020-06-13 18:09:09 +02:00
Peter Schmidtke	fcbad192f1	Update azure-pipelines.yml for Azure Pipelines	2020-06-13 18:06:03 +02:00
Peter Schmidtke	ca599f8be0	Update azure-pipelines.yml for Azure Pipelines	2020-06-13 18:02:43 +02:00
Peter Schmidtke	3f9d19f2dd	Update azure-pipelines.yml for Azure Pipelines	2020-06-13 17:59:08 +02:00
Peter Schmidtke	18b6dd8144	Update azure-pipelines.yml for Azure Pipelines	2020-06-13 17:53:56 +02:00
Peter Schmidtke	2531c98bb4	Update azure-pipelines.yml for Azure Pipelines	2020-06-13 17:48:11 +02:00
Peter Schmidtke	65380b5ecd	Update azure-pipelines.yml for Azure Pipelines	2020-06-13 17:45:51 +02:00
Peter Schmidtke	246181b712	adding conda pytest to Pipeline	2020-06-13 17:34:31 +02:00
Peter Schmidtke	e1ad76a8a7	installing netcdf dependency	2020-06-13 17:30:59 +02:00
Peter Schmidtke	e99e1574ea	Set up CI with Azure Pipelines [skip ci]	2020-06-13 17:24:06 +02:00
Peter Schmidtke	dbe7470906	Update issue templates	2020-06-12 11:33:44 +02:00
Peter Schmidtke	587003c60a	Merge pull request #45 from Discngine/testing Testing	2020-06-09 23:00:38 +02:00