Dear All (but mainly Paulo!),
I have really been appreciating the MMFF implementation in RDKit - particularly
now with the ability to add position / distance / angle / torsional constraints!
I have a couple of naïve questions; and apologise in advance if I have missed
answers to these in the documentation / method doc-strings...
1. This is a simple one - but just to categorically confirm -
ff.CalcEnergy() gives results in kcal/mol units, right?
2. Now onto force constants... I see from the unittest (aka documentation
if you can't find anything else) 'testConstraints.py' that the value of 1.0e5
is used in the tests. 1.0e5 what? And should this be viewed as a strong,
modest, or weak restraint? Presuming this constant is somewhat like saying how
springy a spring is(?), then what is a sensible value to give me a super-strong
steel joist that would essentially resist everything (or is 1.0e5 it)?
3. Final thing: the problem with making something really good / useful is
that people get used to it and then start wanting more! How's the GBSA
implicit solvation coming on? : )
Kind regards
James
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