That's an interesting question. I think there probably are some ways of
tweaking this and improving things, but I don't have a convenient way to
test. If you can share the python (+data) you used to construct that PDF I
will see if I can come up with a solution.
-greg
On Thu, Aug 8, 2019 at
Dear RDKit team,
I'm trying to draw a molecule on a spectrum plot from Matplotlib using
MolToImage. This is some abbreviated code:
```
import matplotlib.pyplot as plt
from rdkit import Chem
from rdkit.Chem import Draw
fig, ax = plt.subplots()
ax.plot(...)
im =
On Aug 7, 2019, at 13:08, Paolo Tosco wrote:
> You can use
>
> Chem.MolFragmentToSmiles(mol, match)
>
> where match is a tuple of atom indices returned by GetSubstructMatch().
Note however that if only the atom indices are given then
Chem.MolFragmentToSmiles() will include all bonds which
Hi Mel,
You can use
Chem.MolFragmentToSmiles(mol, match)
where match is a tuple of atom indices returned by GetSubstructMatch().
Cheers,
p.
> On 7 Aug 2019, at 11:36, Melissa Adasme wrote:
>
> Dear rdkitters,
>
> I'm trying to find substructures (query molecules built from SMARTS) matching
Dear rdkitters,
I'm trying to find substructures (query molecules built from SMARTS)
matching my molecules (SMILES). I found the GetSubstructMatches() method
which works pretty well returning the indices of matching atoms in my
molecule.
I wonder if there is a way to directly obtain the SMILES
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