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How to embed multiple molecules with rdkit?

If each molecule is independently defined by its SMILES string, mark them as components by the non-bonding . This is an old way to describe for instance co-...
Buttonwood's user avatar
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1 vote

How to sloppy freeze a dihedral angle within a range in a Gaussian modredundant optimization?

I have a somewhat acceptable solution to this problem. As Martin said in the other answer, it's pretty much impossible to do it with sloppy restraints imposed from the beginning, because the way ...
Adharsh Raghavan's user avatar

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