| V3000 export issue [message #221] |
Tue, 31 January 2017 18:20  |
bruno.b
Messages: 13
Registered: October 2014
Location: Germaniy
|
Junior Member |
|
|
Hi Thomas,
I think that there is a problem with DW (version 4.4.4) SDF V3000 export when there is a collection:
M V30 209 1 105 200
M V30 210 1 105 201
M V30 END BOND
M V30 BEGIN COLLECTION
M V30 MDLV30/STEABS ATOMS=(18 4 15 26 45 48 49 53 54 69 72 73 77 78 93 96 97 101 102)
M V30 END COLLECTION
M V30 END CTAB
M END
According to the documentation, the END CTAB must come before BEGIN COLLECTION:
M V30 BEGIN CTAB [ctabname]
counts-line
atom-block
[bond-block]
[sgroup-block]
[3d-block]
[link-line]*
M V30 END CTAB
[collection-block]
[rgroup-block]*
[template-block]
This would be the correct syntax:
M V30 209 1 105 200
M V30 210 1 105 201
M V30 END BOND
M V30 END CTAB
M V30 BEGIN COLLECTION
M V30 MDLV30/STEABS ATOMS=(18 4 15 26 45 48 49 53 54 69 72 73 77 78 93 96 97 101 102)
M V30 END COLLECTION
M END
Best regards,
Bruno
|
|
|
|
Search
Help
Members
Register
Login
Home
