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PatWalters / Free-Wilson

An implementation of the Free-Wilson SAR analysis method using the RDKit
MIT License
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Enable --scaffold to be specified by a SMILES or SMARTS pattern. #4

Closed coleb closed 5 years ago

coleb commented 5 years ago

For example: [1]c1c[c,n]c([2])cc1

This was useful for extracting R-groups whenever the core is a collection of different heterocycles.

Also allow the input molecules to not have identifiers.