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#!/bin/sh
# test Open Babel with CML
# Make sure we know the absolute path of the programs we're trying to
# call, in case the test is called from somewhere else
unset BABEL_LIBDIR
if `env | grep ^builddir > /dev/null 2>&1`; then
BABEL=$builddir/../tools/babel
BABEL_LIBDIR="$builddir/../src/formats/.libs:$builddir/../src/formats/xml/.libs"
export BABEL_LIBDIR
else
builddir=..
BABEL=../../tools/babel
BABEL_LIBDIR="../../src/formats/.libs:../../src/formats/xml/.libs"
export BABEL_LIBDIR
fi
# check to see if we have CML support or bail!
cmltest=`${BABEL} -Hcml | grep "not recognized"`
if [ "x${cmltest}" != "x" ]; then
echo "1..0 # skipping - CML format not loaded"
exit
fi
ROUNDTRIP=${builddir}/roundtrip
# test input
# CML2 with array
echo "1..6"
echo "# CML2 with array"
if (${BABEL} -icml cs2a.cml -omdl cs2a.mol && ${ROUNDTRIP} cs2a.cml cs2a.mol) then
echo "ok 1"
else
echo "not ok 1"
fi
# 3D molecules in SDF
# CML2 with XML version
echo "# CML2 with XML version"
if (${BABEL} -isdf 3d.head.sdf -ocml 3d.head.2.cml -x2v && ${ROUNDTRIP} 3d.head.sdf 3d.head.2.cml) then
echo "ok 2"
else
echo "not ok 2"
fi
# CML1 with DOCTYPE
echo "# CML1 with DOCTYPE"
if (${BABEL} -isdf cs2a.mol -ocml cs2a.mol.cml -x1d && ${ROUNDTRIP} cs2a.mol cs2a.mol.cml); then
echo "ok 3"
else
echo "not ok 3"
fi
# CML2 arrays with namespaces (large)
echo "# CML2 arrays with namespaces"
# PR#1486678
if (${BABEL} -isdf 3d.head.sdf -ocml 3d.head.2an.cml -x2an && ${ROUNDTRIP} 3d.head.sdf 3d.head.2an.cml); then
echo "ok 4"
else
echo "not ok 4"
fi
# roundtripping; arguments are fileroot; input format; input suffix
# 2d MDL to CML and back again through all main variants
echo "# Roundtripping from 2D MDL Molfile to CML and back"
if ./cycleformats.sh nsc2dmol mol mdl; then
echo "ok 5"
else
echo "not ok 5"
fi
# 3d MDL to CML and back again through all main variants
echo "# Roundtripping from 3D MDL Molfile to CML and back"
if ./cycleformats.sh nsc3dmol mol mdl; then
echo "ok 6"
else
echo "not ok 6"
fi
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