Merge branch 'master' into develop

CHANGELOG.txt

CMakeLists.txt

actions/ost-compare-ligand-structures

docker/Dockerfile

modules/doc/actions.rst

modules/io/src/mol/mmcif_info.cc

modules/io/src/mol/mmcif_reader.cc

modules/io/src/mol/mmcif_reader.hh

modules/io/src/mol/pdb_reader.cc

modules/io/src/mol/sdf_reader.cc

modules/io/src/mol/sdf_writer.cc

modules/io/tests/test_io_sdf.py

modules/io/tests/test_mmcif_info.cc

modules/io/tests/test_mmcif_reader.cc

modules/io/tests/testfiles/mmcif/4C79_charged.cif

modules/mol/alg/doc/lddt_deprecated.rst

modules/mol/alg/doc/molalg.rst

modules/mol/alg/pymod/qsscoring.py

singularity/Singularity