Thank you, Greg and Andrew, for your replies, and I'm glad to hear that
this is something that can be fixed within RDKit. I had almost forgotten I
had sent this email... :-)
Best,
Ivan
On Wed, Nov 20, 2019 at 12:17 AM Greg Landrum
wrote:
> Hi Ivan,
>
> I agree that there is a bug here, but I
Hi Ivan,
I agree that there is a bug here, but I think the problem is actually that
the double bond is being assigned stereochemistry at all in this case.
In [2]: m = Chem.MolFromSmiles('[H]/C=C/F')
In [3]: m.Debug()
Atoms:
0 1 H chg: 0 deg: 1 exp: 1 imp: 0 hyb: 1 arom?: 0 chi: 0
1 6 C
Hi,
For reasons to complicated to get into here, I ended up with a molecule
containing a =CH2 in which one of the hydrogens was explicit and had E/Z
stereo info. For example, consider [H]/C=C/F.
I was surprised that RemoveHs() refused to remove the hydrogen, although
later I found that that's
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