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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
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preset flavor #66

Closed philopon closed 5 years ago

philopon commented 5 years ago

Summary

To resolve #63.

Adding flavor argument to Calculator constructor and pass it to Descriptor constructor.

Pseudo code

# AtomTypeEState(type='count', estate='sLi', fill=None)  # add fill option

calc = Calculator(descriptors, flator={AtomTypeEState: {"fill": 0}})  # pass fill=0 argument to AtomTypeEState constructors
philopon commented 5 years ago

72