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path: root/pdb2pqr.patch
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--- build_config.py	2018-12-05 19:05:52.848580011 +0300
+++ build_config.py	2018-12-05 19:04:58.499308161 +0300
@@ -9,7 +9,7 @@
 #Sets the install location of pdb2pqr.
 #This defaults to ~/pdb2pqr
 
-#PREFIX="~/pdb2pqr"
+PREFIX="/opt/pdb2pqr"
 
 
 #Website URL
@@ -17,28 +17,28 @@
 #This defaults to http://<COMPUTER NAME>/pdb2pqr/
 # where <COMPUTER NAME> is the network name of the computer.
 
-#URL="http://<COMPUTER NAME>/pdb2pqr/"
+URL="http://nbcr-222.ucsd.edu/pdb2pqr_2.1.1/"
 
 
 #APBS binary
 #Change this to specify the location of the APBS binary if installed.
 #This is used for the web interface to pdb2pqr. Provide an absolute path. Relative paths and ~ usually will not work correctly.
 
-#APBS=""
+APBS="/usr/bin/apbs"
 
 
 #OPAL service URL
 #Set this value to use an opal service for processing
 # pdb2pqr jobs for the web front end.
 
-#OPAL="http://nbcr-222.ucsd.edu/opal2/services/pdb2pqr_1.8"
+OPAL="http://nbcr-222.ucsd.edu/opal2/services/pdb2pqr_2.1.1"
 
 
 #APBS_OPAL service URL
 #Set this value to use an opal service for processing
 # apbs jobs for the web front end.
 
-#APBS_OPAL="http://nbcr-222.ucsd.edu/opal2/services/apbs_1.3"
+APBS_OPAL="http://nbcr-222.ucsd.edu/opal2/services/apbs_1.4.2.1"
 
 
 #MAX_ATOMS
@@ -52,19 +52,19 @@
 #Set to False to skip building ligand and pdb2pka support. Requires numpy.
 # Defaults to True
 
-#BUILD_PDB2PKA=False
+BUILD_PDB2PKA=True
 
 #DEBUG
 #Set to True to build compiled extentions with debug headers.
 #Defaults to False
 
-#DEBUG=True
+DEBUG=False
 
 #CXXFLAGS
 #Set to add extra CXX flags to the build.
 #Defaults to ""
 
-#EXTRA_CXXFLAGS="-fPIC"
+EXTRA_CXXFLAGS="-fPIC"
 
 #EXTRA_LINKFLAGS
 #Set to add extra CXX flags to the build.
@@ -78,4 +78,4 @@
 # Requires swig on the the user path.
 # Defaults to False
 
-#REBUILD_SWIG=True
\ В конце файла нет новой строки
+REBUILD_SWIG=True