From: <ghu...@us...> - 2010-07-29 19:26:16
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Revision: 3917 http://openbabel.svn.sourceforge.net/openbabel/?rev=3917&view=rev Author: ghutchis Date: 2010-07-29 19:26:10 +0000 (Thu, 29 Jul 2010) Log Message: ----------- * include/openbabel/chargemodel.h: Improved documentation, added method to retrieve dipole moment (with scaling). * src/charges/*: Add scaling factors calculated from regression across NCI, Zinc, and other subsets (~1000 molecules). Modified Paths: -------------- openbabel/trunk/ChangeLog openbabel/trunk/include/openbabel/chargemodel.h openbabel/trunk/src/chargemodel.cpp openbabel/trunk/src/charges/gasteiger.cpp openbabel/trunk/src/charges/mmff94.cpp openbabel/trunk/src/charges/qeq.h openbabel/trunk/src/charges/qtpie.cpp openbabel/trunk/src/charges/qtpie.h This was sent by the SourceForge.net collaborative development platform, the world's largest Open Source development site. |