[Cdk-commits] SF.net SVN: cdk: [9449] trunk/cdk/src/org/openscience/cdk/atomtype/ CDKAtomTypeMatcher.java

[<eg...@us...>]

Revision: 9449
          http://cdk.svn.sourceforge.net/cdk/?rev=9449&view=rev
Author:   egonw
Date:     2007-11-16 14:11:20 -0800 (Fri, 16 Nov 2007)

Log Message:
-----------
Added perception of isolated O atoms (=water)

Modified Paths:
--------------
    trunk/cdk/src/org/openscience/cdk/atomtype/CDKAtomTypeMatcher.java

Modified: trunk/cdk/src/org/openscience/cdk/atomtype/CDKAtomTypeMatcher.java
===================================================================
--- trunk/cdk/src/org/openscience/cdk/atomtype/CDKAtomTypeMatcher.java	2007-11-16 21:22:35 UTC (rev 9448)
+++ trunk/cdk/src/org/openscience/cdk/atomtype/CDKAtomTypeMatcher.java	2007-11-16 22:11:20 UTC (rev 9449)
@@ -214,6 +214,8 @@
     		} else if (atomContainer.getConnectedBondsCount(atom) > 2) {
     			// FIXME: I don't perceive carbons with more than 4 connections yet
     			return null;
+    		} else if (atomContainer.getConnectedBondsCount(atom) == 0) {
+    			return getAtomType("O.sp3");
     		} else { // OK, use bond order info
     			double maxBondOrder = atomContainer.getMaximumBondOrder(atom);
     			if (maxBondOrder == CDKConstants.BONDORDER_DOUBLE) {


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