Matteo Aldeghi

Parameters for highly charged molecules

4

- [ ] I believe this to be a bug with LigParGen - [x] This is a feature request I wonder whether it is possible to allow molecules with net...

distorted phosphate group

1

- [x] I believe this to be a bug with LigParGen - [ ] This is a feature request ## Issue Information Software name & Version: Gromacs 2016 Method: plain...

To use categorical variables in method `fit`, without having defined the parameter space via `set_param_space`, the argument `X` needs to be a `DataFrame` object.

Multiprocessing does not work in Jupyter notebooks: `nproc=1` needs to be used.

- [ ] tests for discrete distributions - [ ] tests for frozen distributions - [ ] tests multiprocessing