The Chemistry Development Kit / Bugs / #1159 Incorrect Charge BCUT Descriptor

#1159 Incorrect Charge BCUT Descriptor

Status: open

Owner: nobody

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Priority: 5

Updated: 2012-10-08

Created: 2011-06-30

Creator: Christopher Sheldahl

Private: No

The charges for the diagonal of the charge Burden Matrix in BCUTDescriptor.java are not sent to BurdenMatrix.evalMatrix. The charges are calculated in calculate() but they are not used. Instead the diagonal is set to a vector of ones. CDK 1.3.12

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Rajarshi Guha - 2011-07-01

Patch provided https://sourceforge.net/tracker/?func=detail&aid=3349039&group_id=20024&atid=320024

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Incorrect Charge BCUT Descriptor

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#1159 Incorrect Charge BCUT Descriptor

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