Meeko

Restores reactive docking, which is disabled in prior v0.6.0.alphas.
Fixes a bug that broke compatibility with Ringtail (https://github.com/forlilab/Ringtail/issues/28)

Enhanced receptor preparation. More information to come soon.

Enhanced receptor preparation. More information to come soon.

Enhanced receptor preparation. More information to come soon.

What's Changed
* Update classifier by fabaff in https://github.com/forlilab/Meeko/pull/119

New Contributors
* fabaff made their first contribution in https://github.com/forlilab/Meeko/pull/119

**Full Changelog**: https://github.com/forlilab/Meeko/compare/v0.5.0...v0.5.1

**What's new**
- Support for reactive docking ([chemrxiv](https://chemrxiv.org/engage/chemrxiv/article-details/6466fa77f2112b41e9c960c5), [instructions](https://github.com/forlilab/Meeko#reactive-docking))
- Easier to define new atom types from SMARTS 56
- Minimal support for receptor preparation ([instructions](https://github.com/forlilab/Meeko#2-prepare-protein-pdbqt))
- [Modified API](https://github.com/forlilab/Meeko#api-changes-in-v05)

**Fixes and other improvements**
- refuses to write PDBQT with Nan and Inf charges by default 55
- wildcards accepted by `mk_export.py`, e.g. `mk_export.py *.dlg` 43
- option `-c` in `mk_export.py` writes SDF with top pose from each cluster from autodock-gpu 38
- set grid box size and center based on existing ligand efb14bc532170491fcbf66fcaf6f177cfab97a98
- handle H isotopes 39
- `mk_export.py` reads gzipped files
- fix bond typing in `PDBQTMolecule` for single atom molecules 57
- other minor fixes and improvements