Thankyou Paolo and Chris! These hydrogens were added while editing the
molecule beforehand but I assumed sanitizing would remove them.
Cheers
Lewis
On Thu, 26 Jul 2018 at 7:59 pm, Chris Earnshaw wrote:
> Hi
>
> It looks to me like N5 [nH:5] also has a problem. This has 3 connections
> to heavy
Hi
It looks to me like N5 [nH:5] also has a problem. This has 3 connections to
heavy atoms, is specified to have a hydrogen attached, but has no charge.
This may not have triggered an error but it looks wrong, especially in this
structure. Surely this atom should just be [n:5] ?
Best regards,
Dear Lewis,
C #7 indeed has 5 valences:
*
|
-C=O
|
H
If you change [CH:14] into [C:14] sanitization will succeed.
Cheers,
p.
On 07/26/18 09:42, Lewis J Martin wrote:
Hi all,
I have generated a molecule that I can both visualize and export as
SMILES, but I can't Sanitize it. Creating
Hi all,
I have generated a molecule that I can both visualize and export as
SMILES, but I can't Sanitize it. Creating a new molecule from that
SMILES fails due to something to do with the valence. It seems to me
that it has the correct amount of bonds.
Code to reproduce and 'debugging' that
4 matches
Mail list logo
