rinikerlab / mdfptools Goto Github PK

here only the getter is called which only returns a value for water.

should enable user calling the setter.

I found, that currently:

• no partial charges can be selected selection
• default van der waals - sphere size of pymol is outdated for H-atoms.

I would like to contribute with an update for my function, so that the newest version of it is present.

here, should allow user to customise it.

Hi there,

I'd like to offer to write a conda-forge recipe for mdfptools so I (and others) can easily install it via conda.

If this is okay for you, could you please create a release of the source code on GitHub (0.1.0 or similar) so that the recipe can reference a fixed point in the commit history?

Best wishes,

Simon