From owner-chemistry@ccl.net Thu Oct 2 04:38:01 2008 From: "Mark Mackey M.Mackey,+,cresset-bmd.com" To: CCL Subject: CCL: Chirality assignment test cases Message-Id: <-37831-081001131516-12543-fNepvFDDrYlCO3lYNImSxg{=}server.ccl.net> X-Original-From: "Mark Mackey" Content-class: urn:content-classes:message Content-Type: multipart/alternative; boundary="----_=_NextPart_001_01C923E4.D80D3ADC" Date: Wed, 1 Oct 2008 17:42:32 +0100 MIME-Version: 1.0 Sent to CCL by: "Mark Mackey" [M.Mackey _ cresset-bmd.com] This is a multi-part message in MIME format. ------_=_NextPart_001_01C923E4.D80D3ADC Content-Type: text/plain; charset="us-ascii" Content-Transfer-Encoding: quoted-printable Hi all. =20 I'm testing some old chirality assignment code (using the Cahn-Ingold-Prelog rules). It would be really useful if there was a data set of test cases with known chirality, ranging from the simple (amino acids) right up to the really nasty ones. Does anyone out these have such a thing? It's mind-bendingly tedious drawing in and assigning test cases by hand... =20 --=20 Dr Mark Mackey Director, Development Cresset BioMolecular Discovery Ltd =20 ------_=_NextPart_001_01C923E4.D80D3ADC Content-Type: text/html; charset="us-ascii" Content-Transfer-Encoding: quoted-printable

Hi all.

I’m testing some old chirality assignment = code (using the Cahn-Ingold-Prelog rules). It would be really useful if there was a = data set of test cases with known chirality, ranging from the simple (amino = acids) right up to the really nasty ones. Does anyone out these have such a = thing? It’s mind-bendingly tedious drawing in and assigning test cases by = hand...

Dr Mark Mackey

Director, Development

Cresset BioMolecular Discovery Ltd

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