demianriccardi/hackamol-x-nerf

Perl implementation of natural extension reference frame

hackamol-x-nerf's Issues

add hbuild subroutines

build hydrogens for sp3, sp2, sp, cases.

need to identify the bonds

Define what the HackaMol::X::NERF extension will do

The natural extension part of this extension was moved into the core. My current thinking is that this extension will provide nice methods for building. Proteins, intermolecular complexes, etc. But the scope of this extension still needs to be defined. Some things to be implemented:

1. building hydrogens
2. mutating residues
3. orienting molecules
4. threading sequences
5. generating configurations.