Closed lpatiny closed 2 months ago
After validation we should have only one molecule compose of 2 parts.
CCC.CC
We should have only one molecule composed of 2 parts
CCC.O
CCCC.S
CCCCC.N
The should obtain 3 molecules containing each 2 aprts
first line
second line
third line
2 0 0 0 0 0 0 0 0 0999 V2000
-2.5208 -0.1432 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0
2.5208 0.1432 0.0000 Cl 0 5 0 0 0 0 0 0 0 0 0 0
M CHG 2 1 1 2 -1
M END
We should have only one molecule compose of 2 parts
test.sdf
first line
second line
third line
2 0 0 0 0 0 0 0 0 0999 V2000
-2.5208 -0.1432 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0
2.5208 0.1432 0.0000 Cl 0 5 0 0 0 0 0 0 0 0 0 0
M CHG 2 1 1 2 -1
M END
$$$$
first line
second line
third line
2 0 0 0 0 0 0 0 0 0999 V2000
-2.5208 -0.1432 0.0000 K 0 3 0 0 0 0 0 0 0 0 0 0
2.5208 0.1432 0.0000 Br 0 5 0 0 0 0 0 0 0 0 0 0
M CHG 2 1 1 2 -1
M END
$$$$
We should only have 2 molecules each composed of 2 parts.
Ideally we should have Playwright in order to test those different scenario.
Currently there is no way to draw a salt and this is quite annoying. People should take care to draw many molecules if needed.
We have different scenario:
When drawing a molecule