Commit 3a4d3e1d authored by jspiegel's avatar jspiegel

update 4.0.0 to 4.0.1 numbering

parent 72b730a6
# !/usr/bin/env python
"""This is the executable file for Autogrow 4.0.0. This script should come
"""This is the executable file for Autogrow 4.0.1. This script should come
first. It should obtain and verify all the parameters work. This than should
pass these parameters variables to the main execution function titled
AutogrowMainExecute.py found in MainFunctions
If you use AutoGrow 4.0.0 in your research, please cite the following reference:
If you use AutoGrow 4.0.1 in your research, please cite the following reference:
Spiegel, J.O., Durrant, J.D. AutoGrow4: an open-source genetic algorithm
for de novo drug design and lead optimization. J Cheminform 12, 25 (2020).
[doi: 10.1186/s13321-020-00429-4]
......
......@@ -175,7 +175,7 @@ class NN2(VINA):
continue
score = float(tmp[0])
# Make it a negative number since NN2 & NN2 a higher
# number is best But autogrow 4.0.0 uses the most negative
# number is best But autogrow 4.0.1 uses the most negative
# number is best.
score = score * -1.0
......
......@@ -22,11 +22,11 @@ def program_info():
Returns:
:returns: str program_output: a string for the print of the program information
"""
program_output = "\nAutoGrow Version 4.0.0\n"
program_output = "\nAutoGrow Version 4.0.1\n"
program_output = program_output + " ================== \n"
program_output = (
program_output
+ "If you use AutoGrow 4.0.0 in your research, please cite the following reference:\n"
+ "If you use AutoGrow 4.0.1 in your research, please cite the following reference:\n"
)
program_output = program_output + "Spiegel, J.O., Durrant, J.D. \n"
program_output = program_output + "AutoGrow4: an open-source genetic algorithm "
......
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