Molsimplify

What's Changed
* removing GUI dependencies by gianmarco-terrones in https://github.com/hjkgrp/molSimplify/pull/173
* assess whether can drop the line `setup_requires=[pytest-runner]` sin… by gianmarco-terrones in https://github.com/hjkgrp/molSimplify/pull/174
* clarifications to MOF code by gianmarco-terrones in https://github.com/hjkgrp/molSimplify/pull/175
* Added argument to generate_full_complex_coulomb_autocorrelations() by ralf-meyer in https://github.com/hjkgrp/molSimplify/pull/178
* Add changes to achieve progress described by tlinjordet in https://github.com/hjkgrp/molSimplify/pull/177
* Modern packaging by ralf-meyer in https://github.com/hjkgrp/molSimplify/pull/180
* Remove jobmanager by ralf-meyer in https://github.com/hjkgrp/molSimplify/pull/182
* Rtd workflow by ralf-meyer in https://github.com/hjkgrp/molSimplify/pull/181
* RTD Workflow by ralf-meyer in https://github.com/hjkgrp/molSimplify/pull/183
* Importlib resources by ralf-meyer in https://github.com/hjkgrp/molSimplify/pull/185
* Test tutorial 4 by ralf-meyer in https://github.com/hjkgrp/molSimplify/pull/186
* Add pip version of pytest github workflow by ralf-meyer in https://github.com/hjkgrp/molSimplify/pull/187
* [pre-commit.ci] pre-commit autoupdate by pre-commit-ci in https://github.com/hjkgrp/molSimplify/pull/188
* Workflow to upload to test.pypi by ralf-meyer in https://github.com/hjkgrp/molSimplify/pull/189
* Publish to PyPI by ralf-meyer in https://github.com/hjkgrp/molSimplify/pull/190
* Only run build for tag pushes by ralf-meyer in https://github.com/hjkgrp/molSimplify/pull/191
* Minor updates by gianmarco-terrones in https://github.com/hjkgrp/molSimplify/pull/193
* added Gval option to MOF RACs by gianmarco-terrones in https://github.com/hjkgrp/molSimplify/pull/194
* Added a line to check geomnames by davut-m in https://github.com/hjkgrp/molSimplify/pull/195
* Jwt edits by jwtoney in https://github.com/hjkgrp/molSimplify/pull/197
* [pre-commit.ci] pre-commit autoupdate by pre-commit-ci in https://github.com/hjkgrp/molSimplify/pull/199
* mol3D from smiles by ralf-meyer in https://github.com/hjkgrp/molSimplify/pull/201
* Add minimal example for issue 127 by ralf-meyer in https://github.com/hjkgrp/molSimplify/pull/202
* Improve documentation of the test case by ralf-meyer in https://github.com/hjkgrp/molSimplify/pull/203
* Type hinting by ralf-meyer in https://github.com/hjkgrp/molSimplify/pull/169
* Additional tests by ralf-meyer in https://github.com/hjkgrp/molSimplify/pull/192
* Geo free RACs by ralf-meyer in https://github.com/hjkgrp/molSimplify/pull/204
* Add option to skip 3D generation in getOBMol() by ralf-meyer in https://github.com/hjkgrp/molSimplify/pull/206
* Updated get_geometry by jwtoney in https://github.com/hjkgrp/molSimplify/pull/200
* added new function to obtain first coordination shell while accountin… by iliak14 in https://github.com/hjkgrp/molSimplify/pull/205
* Mol2D by ralf-meyer in https://github.com/hjkgrp/molSimplify/pull/207
* Bump python version for the RTD build by ralf-meyer in https://github.com/hjkgrp/molSimplify/pull/209
* Update RTD conf.py by ralf-meyer in https://github.com/hjkgrp/molSimplify/pull/210
* Fixed typo by ralf-meyer in https://github.com/hjkgrp/molSimplify/pull/211
* Fixes the recently broken CI by ralf-meyer in https://github.com/hjkgrp/molSimplify/pull/212
* Graph based RACs for Mol2D by ralf-meyer in https://github.com/hjkgrp/molSimplify/pull/214
* Update rungen.py by rolan701 in https://github.com/hjkgrp/molSimplify/pull/184
* Rgen fixes by ralf-meyer in https://github.com/hjkgrp/molSimplify/pull/215
* Active learning by ralf-meyer in https://github.com/hjkgrp/molSimplify/pull/208
* Mof surrounded sbu by gianmarco-terrones in https://github.com/hjkgrp/molSimplify/pull/222
* Cherry picked updates by ralf-meyer in https://github.com/hjkgrp/molSimplify/pull/219
* Machine learning utility functions and classes by ralf-meyer in https://github.com/hjkgrp/molSimplify/pull/223
* Add ligand RACs methods by ralf-meyer in https://github.com/hjkgrp/molSimplify/pull/224
* Fix documentation by ralf-meyer in https://github.com/hjkgrp/molSimplify/pull/225
* Delete unused import by Benzoin96485 in https://github.com/hjkgrp/molSimplify/pull/226
* welcom_subgroup_2 by anhtpnguyen in https://github.com/hjkgrp/molSimplify/pull/227
* update addtoldb by dbkchu in https://github.com/hjkgrp/molSimplify/pull/220

New Contributors
* tlinjordet made their first contribution in https://github.com/hjkgrp/molSimplify/pull/177
* davut-m made their first contribution in https://github.com/hjkgrp/molSimplify/pull/195
* iliak14 made their first contribution in https://github.com/hjkgrp/molSimplify/pull/205
* rolan701 made their first contribution in https://github.com/hjkgrp/molSimplify/pull/184
* Benzoin96485 made their first contribution in https://github.com/hjkgrp/molSimplify/pull/226
* anhtpnguyen made their first contribution in https://github.com/hjkgrp/molSimplify/pull/227

**Full Changelog**: https://github.com/hjkgrp/molSimplify/compare/v1.7.3...v1.7.4

This is our biannual GitHub release of molSimplify.

What's Changed
* minor comments, and adjusted version number in setup.py by gianmarco-terrones in https://github.com/hjkgrp/molSimplify/pull/128
* CLI option for custom data dir by ralf-meyer in https://github.com/hjkgrp/molSimplify/pull/132
* Issue133 by ralf-meyer in https://github.com/hjkgrp/molSimplify/pull/135
* Fixed getchains and getmissingAAs by davidkastner in https://github.com/hjkgrp/molSimplify/pull/136
* Update protein3D examples by davidkastner in https://github.com/hjkgrp/molSimplify/pull/137
* more docstrings in PBC_functions.py by gianmarco-terrones in https://github.com/hjkgrp/molSimplify/pull/138
* new function position_nearest_atom by gianmarco-terrones in https://github.com/hjkgrp/molSimplify/pull/139
* minor changes to comments in mol3D and PBC_functions by gianmarco-terrones in https://github.com/hjkgrp/molSimplify/pull/140
* Update ligand.py by jwtoney in https://github.com/hjkgrp/molSimplify/pull/141
* fix bug for compute_adj_matrix by gianmarco-terrones in https://github.com/hjkgrp/molSimplify/pull/142
* Trying to get the Sphinx build working again by gianmarco-terrones in https://github.com/hjkgrp/molSimplify/pull/145
* geometry help by gianmarco-terrones in https://github.com/hjkgrp/molSimplify/pull/146
* changes to two functions (mol3D, and Informatics/MOF) by gianmarco-terrones in https://github.com/hjkgrp/molSimplify/pull/147
* added code to MOF_descriptors.py to record in TXT files the connectio… by gianmarco-terrones in https://github.com/hjkgrp/molSimplify/pull/153
* Code quality by ralf-meyer in https://github.com/hjkgrp/molSimplify/pull/154
* swap strip with replace by gianmarco-terrones in https://github.com/hjkgrp/molSimplify/pull/155
* Pre commit ci by ralf-meyer in https://github.com/hjkgrp/molSimplify/pull/156
* minor comment to overlap_removal function by gianmarco-terrones in https://github.com/hjkgrp/molSimplify/pull/157
* comments by gianmarco-terrones in https://github.com/hjkgrp/molSimplify/pull/159
* Create pymol_add_hs.py by IsabeltheCat in https://github.com/hjkgrp/molSimplify/pull/144
* Create activesite.py by IsabeltheCat in https://github.com/hjkgrp/molSimplify/pull/143
* Ligand breakdown edits by jwtoney in https://github.com/hjkgrp/molSimplify/pull/160
* Minor change to how overlapping atoms are removed by gianmarco-terrones in https://github.com/hjkgrp/molSimplify/pull/161
* details for overlap and solvent by gianmarco-terrones in https://github.com/hjkgrp/molSimplify/pull/162
* Mol2 support by ralf-meyer in https://github.com/hjkgrp/molSimplify/pull/163
* Mof descriptors update by gianmarco-terrones in https://github.com/hjkgrp/molSimplify/pull/164
* Pormake fragment by gianmarco-terrones in https://github.com/hjkgrp/molSimplify/pull/165
* [pre-commit.ci] pre-commit autoupdate by pre-commit-ci in https://github.com/hjkgrp/molSimplify/pull/166
* Issue134 by ralf-meyer in https://github.com/hjkgrp/molSimplify/pull/167
* Change to fix formatting issues of trailing white space by gianmarco-terrones in https://github.com/hjkgrp/molSimplify/pull/171
* Update README.md by gianmarco-terrones in https://github.com/hjkgrp/molSimplify/pull/172

New Contributors
* davidkastner made their first contribution in https://github.com/hjkgrp/molSimplify/pull/136
* jwtoney made their first contribution in https://github.com/hjkgrp/molSimplify/pull/141
* pre-commit-ci made their first contribution in https://github.com/hjkgrp/molSimplify/pull/166

**Full Changelog**: https://github.com/hjkgrp/molSimplify/compare/v1.7.2...v1.7.3

This is our biannual GitHub release of molSimplify.

**Full changelog:** https://github.com/hjkgrp/molSimplify/compare/v1.7.1...v1.7.2

Update of molSimplify that includes expanded MOF functionality.

**Full changelog:** https://github.com/hjkgrp/molSimplify/compare/v1.7.0...v1.7.1

This is our biannual GitHub release of molSimplify.

**Full changelog**: [v1.6.0...v1.7.0](https://github.com/hjkgrp/molSimplify/compare/v1.6.0...v1.7.0)

The release reflected on [Anaconda](https://anaconda.org/hjkgroup/molsimplify/files) for v1.5.0 refers to an untagged version of molSimplify (commit 31ae03e) published June 2020 (which would correspond to v1.1.5-alpha).

**Full Changelog**: https://github.com/hjkgrp/molSimplify/compare/1.1.3-alpha...v1.1.6-alpha