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mordred-descriptor / mordred

a molecular descriptor calculator
http://mordred-descriptor.github.io/documentation/master/
BSD 3-Clause "New" or "Revised" License
355 stars 95 forks source link

QM descriptors #70

Open philopon opened 5 years ago

philopon commented 5 years ago

Summary

AmberTools sqm

Reference

https://github.com/mordred-descriptor/sqm