Wash and filter molecules

Created: 2009-01-20 10:11:25

The Wash and Filter workflow performs some processing on incoming structures to filter out those wildcards or unspecified atom types, standardise stereo and charges, and various other adjustments.

This is an advance on the filter used in the paper...

Drug Discovery Today
Volume 14, Issues 1-2, January 2009, Pages 31-40

‘Metabolite-likeness’ as a criterion in the design and selection of pharmaceutical drug libraries


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