Caitlin Bannan
Caitlin Bannan
Note on that, going to doesn't mean immediately, just means at some point.
@ramess101 This probably should be added to issue #161
Confusing information printed about number of matches in labelMolecules method in forcefield_labeler
Ok, this makes much more sense. I think the easiest way to clarify output would be to put a column header of some kind, maybe "SMIRKS pattern" and "number non-unique...
@jchodera - H1 corresponds to a hydrogen attached to a carbon attached to 1 electron withdrawing group (it's radius is smaller due to the electron withdrawing group). H2 and H3...
Offline I asked David if there was a way to extract smirks or parameter IDs from a forcefield object. It would be useful to be able to extract parameter information...
I think this behavior needs to be taken into account inside the chemical environment objects. At least the `removeAtom` function should check that the atom is empty. Currently the default...
@davidlmobley and @cbayly13 after in person discussions yesterday, my understanding is that the requirement for making changes to a fragment need to know the probability of reversing a move, so...
Aw! Thank you for that explanation, that is different from my understanding in our discussion yesterday. This continues to seem like an issue for the sampler, since technically different samplers...
I will read through the comments on the other issues. There are a few "idiot-proof" criteria the environment checks for removing atoms. For example, indexed atoms can't be removed and...
That's totally fair, downside of making me excited about it as an option for testing chemper haha. You could stick a bold pre-alpha at the top too, I just thought...