make such optimization with MMFFoptimizer or UFFoptimizer
directly?
If we can only optimize the ligand, can I add some virtual point to mimic the
protein pocket environment so that the ligand wouldn't overlap with protein
atoms after minimization?
Many Thanks.
Best,
Changge
Chang
Dear All,
I'm a new to rdkit.
I fount that the molecule 'c1c1' don't fit to the smarts
'c1cc([#1,F,Cl,I])ccc1'
---
mol = Chem.MolFromSmiles('c1c1')
fap = FragmentMatcher.FragmentMatcher()
smarts = 'c1cc([#1,F,Cl,I])ccc1'
fap.Init(sm
Dear all,
Is there an easy way to delete several atoms in a molecule according to an
index list ?
RWMol RemoveAtom() can only delete one atom each time.
And after that, the index changed.
Many Thanks.
Best,
Changge
Changge Ji
y to avoid such error?
Many thanks for your help.
Best,
Changge
Changge Ji
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