On 08/01/2020 20:47, Paolo Tosco wrote:
Dear Puck,
You may break a bond by creating a Chem.RWMol out of your Chem.Mol,
and then calling the RemoveBond() method on your Chem.RWMol, or you
may use dedicated functions in the rdmolops module. Individual
fragments can then be obtained by calling
Dear rdkit community,
I would like to assign to atoms in a molecule membership to fragments
like the one detected by |rdkit.Chem.Fragments.fr_Al_COO(). I was hence
wondering if by any chance there was a way to |||either|:
|
|a) test membership like for the GetIsAromatic() type of
Dear Puck,
You may break a bond by creating a Chem.RWMol out of your Chem.Mol, and
then calling the RemoveBond() method on your Chem.RWMol, or you may use
dedicated functions in the rdmolops module. Individual fragments can
then be obtained by calling rdmolops.GetMolFrags().
I have put
Dear rdkit community,
I am looking to start from a mol object (loaded from an .xyz file) and
return all possible fragments (as mol objects) generated from breaking one
bond (any bond order). I don't want any pre-encoded rules about which bonds
to break as in BRICS. I saw some discussions on the
Dear rdkit community,
I am looking to start from a mol object (loaded from an .xyz file) and
return all possible fragments generated from breaking one bond (any bond
order). I don't want any pre-encoded rules about which bonds to break
as in BRICS.
I sa
--
Puck van Gerwen
Doktorandin
Gruppe von
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