Comments (4)
MikeWilliams-UK
commented on June 4, 2024
At present we don't support input of functional groups from molfiles.
Can you post the MOLfile so that we can examine it to evaluate the possibility of doing so.
from version3-2.
tomyan112
commented on June 4, 2024
Alanine.mol
ChemDraw02162014592D
7 6 0 0 0 0 0 0 0 0999 V2000
0.0000 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8250 -0.2055 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
0.0000 -1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8250 -0.2055 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.6195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7120 1.0305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7120 1.0305 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
5 6 2 0
5 7 1 0
1 5 1 0
1 2 1 0
1 3 1 0
1 4 1 0
M CHG 2 2 1 7 -1
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 3 5 6 7
M SBL 1 1 3
M SMT 1 COO-
M SBV 1 3 0.0000 -0.8250
M END
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MikeWilliams-UK
commented on June 4, 2024
@deadlyvices what's your take on this?
from version3-2.
MikeWilliams-UK
commented on June 4, 2024
I have had a quick look at the CTAB of the MOLfile and the two O atoms are clearly present. Without reference to the MDL spec I can't tell for certain (as on my phone) but I think the line with the COO at the end may be the function group.
The problem we may have is if we do not have a definition for "COO" which from memory we don't how would we arbitrarily translate such groups!
from version3-2.
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