efficientbits blogspot.com

Efficient Bits

Sunday, 9 August 2015. MMFF Partial Charges Improvements in CDK. Some time last year Mark Williamson. Brought to my attention discrepancies in CDKs 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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Efficient Bits

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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 CDKs 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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This web page efficientbits.blogspot.com states the following, "MMFF Partial Charges Improvements in CDK." We saw that the webpage said " Some time last year Mark Williamson." It also said " Brought to my attention discrepancies in CDKs 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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