You signed in with another tab or window. Reload to refresh your session.You signed out in another tab or window. Reload to refresh your session.You switched accounts on another tab or window. Reload to refresh your session.Dismiss alert
Mrv2308 06142310432D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 3 2 1 0 0
M V30 BEGIN ATOM
M V30 1 C -8.1671 3.1242 0 0
M V30 2 C -6.8333 2.3542 0 0
M V30 3 O -5.4998 3.1242 0 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 2 2 3
M V30 END BOND
M V30 BEGIN SGROUP
M V30 1 SUP 0 ATOMS=(3 1 2 3) SAP=(3 2 0 1) LABEL=Ac ESTATE=E
M V30 END SGROUP
M V30 END CTAB
M END
The text was updated successfully, but these errors were encountered:
Background
At the moment Ketcher does not parse "SAP" (Superatom Attachment Point) instructions for s-group attachment points from MOL v3000.
Connected to Ketcher issue (v2000): epam/ketcher#2467
Solution
SAP
instruction for v3000 mol files should be supported (reading from file)SAP
instruction for v3000 mol files should be supported (saving to file)ket
specification (specification will be added under this issue: Introduce to.ket
file specification attachment point information for super atoms ketcher#2765 )Notes
Link to the CTFiles format explanation: http://c4.cabrillo.edu/404/ctfile.pdf (2005)
"SAP" Section, page 91
Example of mol v3000 with
SAP
instructionThe text was updated successfully, but these errors were encountered: