Greg wrote: > hmm, here I don't understand what's going on. It *should* > make no difference if the molecule comes from an CTAB or a > smiles. Would it be possible to send a small version of the > SDF showing the problem that contains only non-proprietary structures?
I repeated my workflow using just two selected amines (one with deuteriums, and one without), and benzaldehyde - instead of a proprietary aldehyde. The resultant SDF (which I believe behaves as the one described previously) is attached. Having spent some time trying to 'repair' the CTAB format by hand, I am still none the wiser - so, good luck! Kind regards James ______________________________________________________________________ PLEASE READ: This email is confidential and may be privileged. It is intended for the named addressee(s) only and access to it by anyone else is unauthorised. If you are not an addressee, any disclosure or copying of the contents of this email or any action taken (or not taken) in reliance on it is unauthorised and may be unlawful. If you have received this email in error, please notify the sender or [email protected]. Email is not a secure method of communication and the Company cannot accept responsibility for the accuracy or completeness of this message or any attachment(s). Please check this email for virus infection for which the Company accepts no responsibility. If verification of this email is sought then please request a hard copy. Unless otherwise stated, any views or opinions presented are solely those of the author and do not represent those of the Company. The Vernalis Group of Companies Oakdene Court 613 Reading Road Winnersh, Berkshire RG41 5UA. Tel: +44 118 977 3133 To access trading company registration and address details, please go to the Vernalis website at www.vernalis.com and click on the "Company address and registration details" link at the bottom of the page.. ______________________________________________________________________
benzaldehyde_prods.sdf
Description: benzaldehyde_prods.sdf
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