User c0e481a82c
06-07-2006 14:02:32
Hi,
I've recently been using the MolImporter class to parse an RD file in a Java application (so this might be the wrong place to report this; apologies if this is the case) and I've come across a problematic RD file which was exported from ISIS/Base. The section that the MolImporter has a problem with is:
....
5 2 1 0 0 0 0
10 6 1 0 0 0 0
M END
$DTYPE MOL:CDBREGNO
$DATUM 139
$DTYPE MOL:RESULT(1):RECEPTOR
$DATUM Histamine
$DTYPE MOL:RESULT(1):COMMENTS
$DTYPE MOL:RESULT(1):SOURCE
$DATUM Journal
....
It appears that the missing $DATUM line is acceptable to ISIS but not to the MolImporter. Is this that MDL haven't followed their own file format (not an entirely impossible idea) or is it that I need to insert a blank $DATUM line there? Thanks for your help.
Regards,
Phil.
I've recently been using the MolImporter class to parse an RD file in a Java application (so this might be the wrong place to report this; apologies if this is the case) and I've come across a problematic RD file which was exported from ISIS/Base. The section that the MolImporter has a problem with is:
....
5 2 1 0 0 0 0
10 6 1 0 0 0 0
M END
$DTYPE MOL:CDBREGNO
$DATUM 139
$DTYPE MOL:RESULT(1):RECEPTOR
$DATUM Histamine
$DTYPE MOL:RESULT(1):COMMENTS
$DTYPE MOL:RESULT(1):SOURCE
$DATUM Journal
....
It appears that the missing $DATUM line is acceptable to ISIS but not to the MolImporter. Is this that MDL haven't followed their own file format (not an entirely impossible idea) or is it that I need to insert a blank $DATUM line there? Thanks for your help.
Regards,
Phil.