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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 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...
efficientbits.com
Efficient Bits
Thoughts on making software by Jamie da Silva. 7/10 - Newtonsoft.Json.dll 6.x is installed in the GAC by an application on the dev server MSBuild no longer copys Newtonsoft.Json.dll during build. Build does not fail because old copies are in output folders. 8/11 - Newtonsoft.Json.dll 7.x is added…. A Simple Order Process with Azure WebJobs. The Velocity Origin Story. I guess these days it's probably not as amazing to others as it seems to me. That I can be sitting in my home office in New Jersey and ...
efficientbits.net
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