Thanks, Greg!
I suspected as much so I started on a workaround, which I’ll post here for the
record
Best regards, Jan
mol = Chem.MolFromSmiles('COC.C=C.C=CC')
rxn_smarts = ['[C:1]=[C:2]>>[*:1][*:2]']
fragments = Chem.GetMolFrags(mol,asMols=True)
for i,fragment in enumerate(fragments):
for
Hi Jan,
Not at the moment. The reaction code brings across mapped atoms in the
reactants along with anything reachable from them via a bond.
It's probably not that hard to add an option to allow this to happen, but
it seems like something of an unusual use case.
If you want to require that
The following code returns ‘CC’, i.e. the COC molecule is removed. I had a look
at the documentation for RunReactants and do not see a way to change this.
Is there any way to get the code to return ‘COC.CC’?
Thanks, Jan
mol = Chem.MolFromSmiles('COC.C=C')
rxn_smarts =
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