Merge pull request #230 from haddocking/179

Make `caprieval` automatically match numbering and identify atoms

examples/docking-protein-ligand-shape/docking-protein-ligand-shape.cfg

@@ -59,9 +59,8 @@ nseg_3 = 0
 fix_origin_1 = true
 fix_origin_3 = true
 
-# (28/11/21) no support for protein-ligand yet
-# [caprieval]
-# reference = 'data/target.pdb'
+[caprieval]
+reference = 'data/target.pdb'
 
 [seletop]
 select = 5
@@ -81,9 +80,8 @@ nseg_3 = 0
 fix_origin_1 = true
 fix_origin_3 = true
 
-# (28/11/21) no support for protein-ligand yet
-# [caprieval]
-# reference = 'data/target.pdb'
+[caprieval]
+reference = 'data/target.pdb'
 
 # ====================================================================
 

requirements.txt

@@ -3,3 +3,4 @@ jsonpickle==2.0.0
 numpy==1.20.2
 tox==3
 git+git://github.com/joaorodrigues/fcc@fcc2
+biopython

requirements.yml

@@ -1,13 +1,14 @@
 name: haddock3
 channels:
-    - conda-forge
-    - defaults
+  - conda-forge
+  - defaults
 dependencies:
-    - python==3.9
-    - pip
-    - numpy
-    - jsonpickle
-    - tox
-    - pip:
-        - pdb-tools
-        - git+https://github.com/joaorodrigues/fcc@fcc2
+  - python==3.9
+  - pip
+  - numpy
+  - jsonpickle
+  - tox
+  - biopython
+  - pip:
+      - pdb-tools
+      - git+https://github.com/joaorodrigues/fcc@fcc2