From 2a8e5b1e1dbf77298c47d8c3991d78b5164672fb Mon Sep 17 00:00:00 2001 From: ntk73 Date: Tue, 23 Feb 2016 13:31:16 +0200 Subject: [PATCH] Fixed a bug in external atom check --- .../openscience/cdk/fingerprint/CircularFingerprinter.java | 6 ++++-- 1 file changed, 4 insertions(+), 2 deletions(-) diff --git a/descriptor/fingerprint/src/main/java/org/openscience/cdk/fingerprint/CircularFingerprinter.java b/descriptor/fingerprint/src/main/java/org/openscience/cdk/fingerprint/CircularFingerprinter.java index 6a6e86fb980..9c1bd56c317 100644 --- a/descriptor/fingerprint/src/main/java/org/openscience/cdk/fingerprint/CircularFingerprinter.java +++ b/descriptor/fingerprint/src/main/java/org/openscience/cdk/fingerprint/CircularFingerprinter.java @@ -545,6 +545,7 @@ public String getFPSmarts(FP fp, IAtomContainer molecule) if (n == 0) return null; + /* //This is temporary code if (n==1) { @@ -555,7 +556,8 @@ public String getFPSmarts(FP fp, IAtomContainer molecule) //TODO return sb.toString(); - } + } + */ curFP = fp; curFPMolecule = molecule; @@ -601,7 +603,7 @@ String nodeToString(int atom) if (neighborNode == null) // This node has not been registered yet { //Check for external atom (e.g. it is a neighbor atom which is not in the fp.atoms[] array) - if (findArrayIndex(neighborAt, curFP.atoms) != -1) + if (findArrayIndex(neighborAt, curFP.atoms) == -1) { branches.add(bondToString1(bondOrder[neighborBo]) + "*"); continue;