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Sunday, 9 August 2015. MMFF Partial Charges Improvements in CDK. Some time last year Mark Williamson. Brought to my attention discrepancies in CDK's MMFF partial charge calculation. Investigating further it seemed to mainly be a problem with atom typing. There were two existing classes that could assigned MMFF atom types using a combination of a decision tree and string matching hose codes. The 761 molecules from the MMFF94 Validation Suite. Apart from improving atom type assignments the charge assignmen...
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