Fix test failure with Python 3

Fix UB in UFF parameter parsing

Fixes miscellaneous undefined behaviors

Fix memory leak in spectrophore.cpp

Do not release OpenBabel::OBConformerSearch::m_score

Add extra include for MSVC2015 support of back_inserter

Instead callers must release objects.
Fix #2066, fix #2221.

Fixes three miscellaneous undefined behaviors:

1. One instance of using memcpy() with overlapp...

Fixes three instances of catching polymorphic exceptions by value
instead of by reference.

See related https://github.com/openbabel/openbabel/pull/2220.

When evaluating atom coordination number, method
OBForceFieldUFF::ParseParamFile() assumed that ...

When run with Python 3.6, test/testdistgeom.py fails with a SyntaxError
about a malformed charac...

Fix the compiler warning about large object size

Replace NULL with nullptr (C++11)

Fix #2159 - Argument parsing och short output file names

CMake: separate thread import from boost

Also, use (correct) camel case for variables in docs.

Improve tools/obenergy.cpp

Populate OpenBabel3_LIBRARIES cmake variable - fix #2196

Fix thread library link issue

Avoid `THREADS_HAVE_PTHREAD_ARG` since it is INTERNAL.
Fix #2201.

`CMAKE_CXX_STANDARD` is set to 11

* Bump version number for 3.1 release

* Re-enable Ruby and C# bindings

* Upload the source tar as an artifact (i.e. for releases)

* IsElement implemention, make OBElements::Element enum

* Fix php include. Consistent renami...

* Fix tautomer code.

* Fix last FIXME in in src/tautomer.cpp
* Fix Codacy quality issues in ...

Rename EXTERN to OB_EXTERN to prevent clashes in other headers

Discovered with Ruby 2.5 SWIG bindings

Update the WLN docs to have the correct syntax for .rst

Fix build on illumos

* Add a build for bindings (eventually will generate source tar)

This will be a separate buil...

Workaround for SWIG 4.0.1 Java source code problem

* Fixed test error with cif - updated to new format

Pin maeparser version to 1.2.3 - should fix #2180

Allow minimizing without adding hydrogens - not the default

Add a template to use with the release drafter GH app

There are sometimes needs (e.g. in my research) to minimize
with unusual structures - allow mini...

https://probot.github.io/apps/release-drafter/

Fix output format in the cifformat writer

* Make github action work on windows:

- Tests still fail (need env vars?)
- Added -DWITH_MAE...

Merge of "Improve OBConversion::WriteString() and WriteFile() initialization" (adalke) #1923

My first patch set Index=1 in WriteFile() and WriteString() so that
the output format plugin cou...

This commit includes a new test program which checks WriteString() and WriteFile() for most of t...

Use latest checkout action - more efficient

* MDLFormat: Set tetrahedral stereo to unspecified for atom stereo parity
3. This was already t...

* Initial CMake GitHub Action

Thanks to Cristian Adam for a template (and blog article)
http...

Fix minor tests

Improve tools/obconformer.cpp

Prefer std::fabs resolves build problem on mac-current

More spelling corrections

Follow-up with missing spelling fixes from #2163

Initial GitHub action - misspell-fixer

Cleaned up a variety of typos and should prevent problems in PR

* Enable to accept forcefield
the default is MMFF94 if parameters are found, otherwise UFF
* r...

Fix for segault (with regression test)

what is the emoticon for rolling your eyes?

Which results in uglier code imho.

Generally speaking, it is better to check if a pointer is NULL _before_
dereferencing it rather ...

Fix the import of Tkinter in Python 3+

Be more strict when parsing charges in SMILES

Fix #2098

Fix #2071

Fix issue #2125

* changes for building ChemmineOB
* removed some local changes

OBBuilder: Add error message for ring/rigid fragments with all zero coords.

Remove fragments with zero coordinates - fixes #2144.