Dear Steven,
just to add up a small bit to Maciek's reply, you may find some examples
how to use the RDKit MMFF94 C++ API in
Code/ForceField/MMFF/testMMFFForceField.cpp and in
Code/ForceField/MMFF/testMMFFHelpers.cpp.
All of the constraints are available from C++, a search for "fixed
atoms"
Hi Steven,
No. 1) is exactly what I'm doing to preform rigid protein minimization of
ligands. I use ff.AddFixedPoint() to fix all protein atoms (you could omit
the desired side chains). For better performance I also use following
params:
ff = AllChem.MMFFGetMoleculeForceField(comp, ff_mp,
Hi,
Is it possible to do a minimization in mmFF in context of two
small-molecules or a single small molecule and sidechains from a binding
pocket? From what I gather, I have two options:
1) Make a single RWMol object with the ligand and all residues from the
binding pocket, then run mmFF on the
Dear all,
Some of you may not have seen this on LinkedIn or Twitter, so I'm posting
here too:
https://medium.com/@greg.landrum_t5/thinking-about-an-rdkit-support-model-782cfeb576a3#.n4e5u2tjx
Note: I posted that yesterday! it's not a 1st of April joke! :-)
I don't necessarily want to spam this
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