update: autodock[zn] analysis implemented

.gitignore

@@ -15,6 +15,10 @@ __pycache__/
 /data/*
 !/data/config*
 !data/receptor/
+<<<<<<< HEAD
 !data/ligands/
 
-*bad.mol2
+*bad.mol2
+=======
+!data/ligands/
+>>>>>>> dev

README.md

@@ -5,6 +5,7 @@ Mscreen try to be a common user interface for different ligand-protein docking p
 1- Install python 3.7+
 2- Install rdkit
 3- Install numpy
+4- Install openbabel
 git clone https://github.com/e-mayo/mscreen.git
 
 

data/config_plants_speed4.txt

@@ -1,6 +1,15 @@
+<<<<<<< HEAD
 search_speed speed4              
 bindingsite_center 53.96 -19.14 38.39 
 bindingsite_radius 13.77
 cluster_rmsd 2.0                 
 cluster_structures 10            
 output_dir /folder/out                 
+=======
+search_speed speed4              
+bindingsite_center 53.96 -19.14 38.39 
+bindingsite_radius 13.77
+cluster_rmsd 2.0                 
+cluster_structures 10            
+output_dir /folder/out                 
+>>>>>>> dev

data/config_vina_ex1.txt

@@ -1,3 +1,4 @@
+<<<<<<< HEAD
 center_x = 54.0 
 center_y = -19.1 
 center_z = 38.4 
@@ -8,3 +9,15 @@ exhaustiveness = 1
 num_modes = 10
 
 
+=======
+center_x = 54.0 
+center_y = -19.1 
+center_z = 38.4 
+size_x = 17.3 
+size_y = 12.4 
+size_z = 17.4
+exhaustiveness = 1
+num_modes = 10
+
+
+>>>>>>> dev