bugBKChem - Bugs: bug #15482, Generated InChI differs from...

 
 

bug #15482: Generated InChI differs from BKChem and Inchi-Tool

Submitted by:  None
Submitted on:  Thu 19 Jan 2006 10:28:31 AM UTC  
 
Category:  None Severity:  3 - Normal
Item Group:  general Status:  Postponed
Privacy:  Public Assigned to:  Beda Kosata <beda>
Open/Closed:  Open

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Thu 19 Jan 2006 10:49:49 AM UTC, comment #1:

BKchem does not handle stereochemistry yet, so it forgets all the stereochemical information when it reads the molfile and then submits a structure with undefined stereochemistry into the IUPAC InChI program. Therefore the output differs in the stereochemical layers.
This will hopefully change in future, but there is no easy solution to this problem other than implementing handling of stereochemistry into BKChem.

Beda Kosata <beda>
Project AdministratorIn charge of this item.
Thu 19 Jan 2006 10:28:31 AM UTC, original submission:

The InChI generated from BKChem for ferolin.mol is:

InChI=1/C22H30O4/c1-15(2)19-11-13-22(4,25)12-5-6-16(3)14-20(19)26-21(24)17-7-9-18(23)10-8-17/h6-11,13,15,19-20,23,25H,5,12,14H2,1-4H3/b13-11-,16-6+

while the InChI from the original command line tool is:

InChI=1/C22H30O4/c1-15(2)19-11-13-22(4,25)12-5-6-16(3)14-20(19)26-21(24)17-7-9-18(23)10-8-17/h6-11,13,15,19-20,23,25H,5,12,14H2,1-4H3/b13-11-,16-6+/t19?,20-,22?/m0/s1

The IUPAC tool was called with /AUXNONE /STDIO, like BKChem does as far as my limited Python knowledge goes.

There is clearly someting missing in the BKChem output.

regards,
Ernst-Georg Schmid

Anonymous

 

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Follow 4 latest changes.

Date Changed by Updated Field Previous Value => Replaced by
2006-01-19 beda Attached File#3293 => Removed
2006-01-19 beda StatusNone => Postponed
    Assigned toNone => beda
2006-01-19 None Attached File- => Added ferolinx.mol, #3293

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