On 12/17/18 4:50 PM, JEAN-MARC NUZILLARD wrote:
> Is there any more deterministic procedure than the one of trying until
> success is obtained?
>
> How do I determine the InChI string of a conformer obtained after
> multiple embedding?
This representation keeps 3D config:
Is there any more deterministic procedure than the one of trying until
success is obtained?
How do I determine the InChI string of a conformer obtained after
multiple embedding?
I know how to do it for a molecule, so, how do I make a molecule from a
conformer?
All the best,
Jean-Marc
Le
On Mon, 17 Dec 2018 14:23:32 +0100
JEAN-MARC NUZILLARD wrote:
...
> returns DIFFERENT.
>
> Removing the EmbedMolecule step returns EQUAL.
>
> How could I change that?
You could try generating multiple conformers instead and checking if
one of them returns EQUAL.
--
Dmitri Maziuk
Jason,
I can see the image :-)
Yingfeng
On Mon, Dec 17, 2018 at 10:01 AM Jason Biggs wrote:
> Is this the same issue as https://github.com/rdkit/rdkit/issues/1852?
> where the input string specifies a trans double bond in a ring but
> EmbedMolecule returns a cis configuration? I get
Is this the same issue as https://github.com/rdkit/rdkit/issues/1852? where
the input string specifies a trans double bond in a ring but EmbedMolecule
returns a cis configuration? I get different SMILES string before and
after embedding,
Dear all,
I tried to transform an InChI into a Mol and back to InChi.
The following code:
inchi1 =
"InChI=1S/C20H26O4/c1-12(2)17-11-18(22)14(4)7-5-6-13(3)8-16(21)9-15-10-19(17)24-20(15)23/h6-7,10,12,17,19H,5,8-9,11H2,1-4H3/b13-6-,14-7+/t17-,19-/m1/s1"
m = Chem.MolFromInchi(inchi1)
m =
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