Hello all,
I'm trying to get the 2D coordinates and info of all the atoms and bonds,
including hydrogens (i.e. atom type, bond type, etc.) of a molecule in a
standard structural formula. To clarify: I'm not referring to
Chem.MolToMolBlock(), but the coordinates used by the Draw class (e.g. in
MolT
0
1 2 1 0
2 3 1 0
3 4 1 0
3 5 2 0
1 6 1 0
1 7 1 0
1 8 1 0
2 9 1 0
2 10 1 0
4 11 1 0
M END
Am I missing something?
Best,
Peleg
On Sun, Aug 13, 2017 at 11:59 AM, Greg Landrum
wrote:
> Hi Peleg,
>
> On Sat, Aug 12, 2017 at 4:08 PM, Pel
To further clarify what I mean: I created a nonanoic acid representation
(via the smiles code "C(=O)O").
"Pelarginic_acid.svg.png" is what I expect to get in terms of coordinates,
while "test_out.png" are the coordinates I actually get.
On Sun, Aug 13, 20
t RDKit::Conformer &conf =
> thisMolecule->getConformer(confID);
> RDKit::WedgeMolBonds(*thisMolecule, &conf);
> return confID;
>
> }
>
>
> Now when I feed the result to my plotting program, I can give the option
> of showi
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