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setting unspecified bonds when generating and InChI

Change-Id: If5653a0bd0b2e42272b9a496848a9fde0ace0b87
Signed-off-by: Egon Willighagen <egonw@users.sourceforge.net>
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Magda Oprian authored and egonw committed Apr 12, 2013
1 parent 724366e commit 631281a12bf520b2d89a03af1bd562f1d0b11907
Showing with 10 additions and 1 deletion.
  1. +10 −1 src/main/org/openscience/cdk/inchi/InChIGenerator.java
@@ -334,7 +334,16 @@ else if (stereo == IBond.Stereo.DOWN_INVERTED) {
// Bond starting (pointy end of wedge) above the plane
else if (stereo == IBond.Stereo.UP_INVERTED) {
ibond.setStereoDefinition(INCHI_BOND_STEREO.SINGLE_2UP);
}
}
else if (stereo == IBond.Stereo.E_OR_Z) {
ibond.setStereoDefinition(INCHI_BOND_STEREO.DOUBLE_EITHER);
}
else if (stereo == IBond.Stereo.UP_OR_DOWN) {
ibond.setStereoDefinition(INCHI_BOND_STEREO.SINGLE_1EITHER);
}
else if (stereo == IBond.Stereo.UP_OR_DOWN_INVERTED) {
ibond.setStereoDefinition(INCHI_BOND_STEREO.SINGLE_2EITHER);
}
// Bond with undefined stereochemistry
else if (stereo == CDKConstants.UNSET) {
if (order == INCHI_BOND_TYPE.SINGLE) {

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