Latest updates

Rodrigo Ochoa · Rodrigo Ochoa · commit ef8bb4ca6d53 · 2022-06-29T11:56:40.000+02:00
diff --git a/LICENSE b/LICENSE
@@ -1,6 +1,6 @@
 MIT License
 
-Copyright (c) 2021 Rodrigo Ochoa
+Copyright (c) 2022 Rodrigo Ochoa
 
 Permission is hereby granted, free of charge, to any person obtaining a copy
 of this software and associated documentation files (the "Software"), to deal
diff --git a/auxiliar/create_params.py b/auxiliar/create_params.py
@@ -4,7 +4,7 @@
 mPARCE: Protocol for iterative optimization of modified peptides bound to protein targets
 
 From publication: Protocol for iterative optimization of modified peptides bound to protein targets
-Journal of Chemical Information and Modelling, 2022
+Journal of Computer-Aided Molecular Design, 2022
 Authors: Rodrigo Ochoa, Pilar Cossio, Thomas Fox
 
 Third-party tools required:
@@ -167,4 +167,4 @@ def generate_params(nnaa,rosetta_path,pdb):
             os.system("rm tripeptide.pdb")
 
     # Generate the report of successful parameterization
-    os.system("mv success_report.temp success_report.txt")
+    os.system("mv success_report.temp success_report.txt")
diff --git a/config.txt b/config.txt
@@ -11,4 +11,4 @@ teffective: 4
 num_mutations: 100
 residues_mod: 2,4,6,8
 source: ./input
-rosetta_version: ~/rosetta.binary.linux.release-296
+rosetta_version: <UPDATE_ROSETTA_PATH>
diff --git a/config_categories.txt b/config_categories.txt
@@ -11,5 +11,5 @@ teffective: 4
 num_mutations: 100
 residues_mod: 2,4,6,8
 source: ./input
-rosetta_version: ~/rosetta.binary.linux.release-296
+rosetta_version: <UPDATE_ROSETTA_PATH>
 categories: NEUTRAL,HYDROPHOBIC,MEDIUM
diff --git a/install_dependencies.sh b/install_dependencies.sh
@@ -3,7 +3,7 @@
 #mPARCE: Protocol for iterative optimization of modified peptides bound to protein targets
 #
 #From publication: Protocol for iterative optimization of modified peptides bound to protein targets
-#Journal of Chemical Information and Modelling, 2022
+#Journal of Computer-Aided Molecular Design, 2022
 #Authors: Rodrigo Ochoa, Pilar Cossio, Thomas Fox
 #
 #Third-party tools required:
diff --git a/run_protocol.py b/run_protocol.py
@@ -4,7 +4,7 @@
 mPARCE: Protocol for iterative optimization of modified peptides bound to protein targets
 
 From publication: Protocol for iterative optimization of modified peptides bound to protein targets
-Journal of Chemical Information and Modelling, 2022
+Journal of Computer-Aided Molecular Design, 2022
 Authors: Rodrigo Ochoa, Pilar Cossio, Thomas Fox
 
 Third-party tools required:
diff --git a/src/general.py b/src/general.py
@@ -4,7 +4,7 @@
 mPARCE: Protocol for iterative optimization of modified peptides bound to protein targets
 
 From publication: Protocol for iterative optimization of modified peptides bound to protein targets
-Journal of Chemical Information and Modelling, 2022
+Journal of Computer-Aided Molecular Design, 2022
 Authors: Rodrigo Ochoa, Pilar Cossio, Thomas Fox
 
 Third-party tools required:
diff --git a/src/scoring.py b/src/scoring.py
@@ -4,7 +4,7 @@
 mPARCE: Protocol for iterative optimization of modified peptides bound to protein targets
 
 From publication: Protocol for iterative optimization of modified peptides bound to protein targets
-Journal of Chemical Information and Modelling, 2022
+Journal of Computer-Aided Molecular Design, 2022
 Authors: Rodrigo Ochoa, Pilar Cossio, Thomas Fox
 
 Third-party tools required:

Original file line number	Diff line number	Diff line change
`@@ -3,7 +3,7 @@`
`3`	`3`	`#mPARCE: Protocol for iterative optimization of modified peptides bound to protein targets`
`4`	`4`	`#`
`5`	`5`	`#From publication: Protocol for iterative optimization of modified peptides bound to protein targets`
`6`		`-#Journal of Chemical Information and Modelling, 2022`
	`6`	`+#Journal of Computer-Aided Molecular Design, 2022`
`7`	`7`	`#Authors: Rodrigo Ochoa, Pilar Cossio, Thomas Fox`
`8`	`8`	`#`
`9`	`9`	`#Third-party tools required:`