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Re: V3000 export issue [message #227 is a reply to message #221]

Mon, 06 February 2017 10:17

thomas
Messages: 747
Registered: June 2014

Senior Member

Hi Bruno,

my ctfile formats document from 2005 does not seem to specify whether the collection block is part of the CTAB block or should start after the 'END CTAB' tag. However, the example molfile in the 'MDL's Enhanced Stereochemical Representation' document is conform with DataWarrior's way of producing molfiles. An up-to-date version of this document is online available:

http://accelrys.com/products/pdf/enhanced-stereochemical-rep resentation.pdf

I also checked what ChemDraw Pro 15 is doing: Their molfiles have the collection block before 'END CTAB' as DataWarrior has.

I am currently waiting for a download link to the newest ctfile document from biovia be sent to me. I assume that this is where you found the specification.

For now it seems that I am in good company, if I keep it as it is. Please let me know, if you come across any software that expects the format differently.

Thomas

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[Message index]

		V3000 export issue By: bruno.b on Tue, 31 January 2017 18:20
		Re: V3000 export issue By: thomas on Sun, 05 February 2017 22:39
		Re: V3000 export issue By: thomas on Mon, 06 February 2017 10:17
		Re: V3000 export issue By: bruno.b on Mon, 06 February 2017 17:23

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