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comparison mmpbsa_mmgbsa.xml @ 1:d09f116dfca5 draft

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"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3664d8011044773cc3250ce15d712d97b0b91373"
author chemteam
date Tue, 07 Apr 2020 07:59:06 -0400
parents 52e64e8cf203
children 51023da731c0
comparison
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0:52e64e8cf203 1:d09f116dfca5
1 <tool id="mmpbsa_mmgbsa" name="mmpbsa mmgbsa" version="@VERSION@"> 1 <tool id="mmpbsa_mmgbsa" name="mmpbsa mmgbsa" version="@VERSION@.1">
2 <description>- estimate ligand binding affinities 2 <description>- estimate ligand binding affinities
3 </description> 3 </description>
4 <macros> 4 <macros>
5 <import>macros.xml</import> 5 <import>macros.xml</import>
6 </macros> 6 </macros>
8 <requirement type="package" version="2.11.1">jinja2</requirement> 8 <requirement type="package" version="2.11.1">jinja2</requirement>
9 </expand> 9 </expand>
10 <command detect_errors="exit_code"> 10 <command detect_errors="exit_code">
11 <![CDATA[ 11 <![CDATA[
12 python '$mmpbsa_script' '$inputs' && 12 python '$mmpbsa_script' '$inputs' &&
13 export AMBERHOME=\$CONDA_PREFIX && 13 PATH_TO_MMPBSA=\$(dirname `which MMPBSA.py`) &&
14 export AMBERHOME=\$(dirname \$PATH_TO_MMPBSA) &&
14 #if $input.simulation.solvatedcomplex: 15 #if $input.simulation.solvatedcomplex:
15 MMPBSA.py -O -i '$parameteroutfile' -sp '$input.simulation.solvatedcomplex' -cp '$input.simulation.complex' -rp '$input.simulation.receptor' -lp '$input.simulation.ligand' -y '$input.simulation.trajcomplex' -o '$resultoutfile' -do '$decompoutfile' 16 MMPBSA.py -O -i '$parameteroutfile' -sp '$input.simulation.solvatedcomplex' -cp '$input.simulation.complex' -rp '$input.simulation.receptor' -lp '$input.simulation.ligand' -y '$input.simulation.trajcomplex' -o '$resultoutfile' -do '$decompoutfile'
16 #else: 17 #else:
17 MMPBSA.py -O -i '$parameteroutfile' -cp '$input.simulation.complex' -rp '$input.simulation.receptor' -lp '$input.simulation.ligand' -y '$input.simulation.trajcomplex' -o '$resultoutfile' -do '$decompoutfile' 18 MMPBSA.py -O -i '$parameteroutfile' -cp '$input.simulation.complex' -rp '$input.simulation.receptor' -lp '$input.simulation.ligand' -y '$input.simulation.trajcomplex' -o '$resultoutfile' -do '$decompoutfile'
18 #end if 19 #end if