rdk

Add standard documented way how to reduce structure to a subset of chains

2

...while setting all the metadata consistently and handling ligands intuitively (i.e. keeping the adjacent/bound ligands in). The closest approximation of this functionality can be done via `new StructureName("4hhb.A").reduce(structure)`, but: 1....

How to hide waters by default?

1

Hi, I couldn't find a way how to hide waters in newly loaded proteins (before they are rendered). Is it somehow possible? I know how to hide or remove waters...

- Move tutorials from misc to documentation dir. - Consider what to distrubute in distro. - Add links to wiki. - Add detailed documentation of output format.

Make p2rank behave more like a standard unix program by default (wrt output location and working directory)

3

* Program behaves weirdly when not executed from distro root directory. * Output location cannot be overridden on the command line. (#50, now fixed) * Default output location should be...

E.g. `prank rescore -c alphafold` should not be allowed.