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tried to make platform-independent (at least for Amrit and me)
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rwest committed Jun 24, 2009
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10 changes: 7 additions & 3 deletions solvation_predict.py
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Creates one file:
Solvent-Solute-Solvation_by_RMG.csv
Requires a working RMG Abraham.class (which may be inside a .jar)
which in turn needs functioning GATPFit.exe in the appropriate path (see RMG instructions)
Requires a working RMG Abraham.class and dependency RMG classes (which may be inside a .jar)
which in turn needs functioning GATPFit.exe in the appropriate path
(see RMG instructions at http://rmg.sourceforge.net/)
First created by Richard West on 2009-06-23.
Copyright (c) 2009 MIT. All rights reserved.
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import re

# you may need to change this to point to where your Abraham.class file is (which may be in an RMG.jar)
RMG_classpath = '%rmg%/classes'
RMG_classpath = '$RMG/software/RMG'
import platform
if platform.system() in ('Windows', 'Microsoft'):
RMG_classpath = '%rmg%/classes'


# read in adjacency list data for all solutes
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