Dear colleagues,
I am trying to energy minimize a molecule without the electric term.
I figure that I can use the SetMMFFEleTerm function, as described in
http://rdkit.org/docs/source/rdkit.ForceField.rdForceField.html#rdkit.ForceField.rdForceField.MMFFMolProperties.SetMMFFEleTerm
which
On 10/15/2020 3:45 PM, Ivan Tubert-Brohman wrote:
Hi Steven,
MolWt uses naturally occurring average atomic weights, the ones you find in
a typical periodic table. For example, Cl = 35.453.
ExactMolWt uses the weight of a specific isotope (the most naturally
abundant isotope unless the
Hi Steven,
MolWt uses naturally occurring average atomic weights, the ones you find in
a typical periodic table. For example, Cl = 35.453.
ExactMolWt uses the weight of a specific isotope (the most naturally
abundant isotope unless the structure specifies a different one for an
atom). These are
Hello,
I have a couple of questions.
1. I was wondering what are the detailed calculation methods on
both _CalcMolWt (python: from the rdMolDescriptors module) vs CalcExactMW
(CPP)? Could you help me direct to literature on how these are calculated?
2. _CalcMolWt can be found in the QED.py code,
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