diff --git a/science/gemmi/Makefile b/science/gemmi/Makefile
index 21e999fe3441..a52e1099ff3a 100644
--- a/science/gemmi/Makefile
+++ b/science/gemmi/Makefile
@@ -1,28 +1,28 @@
 PORTNAME=	gemmi
 DISTVERSIONPREFIX=	v
-DISTVERSION=	0.6.5
+DISTVERSION=	0.6.6
 CATEGORIES=	science # chemistry
 
 MAINTAINER=	yuri@FreeBSD.org
 COMMENT=	Macromolecular crystallography library and utilities
 WWW=		https://gemmi.readthedocs.io/en/latest/
 
 LICENSE=	MPL20
 LICENSE_FILE=	${WRKSRC}/LICENSE.txt
 
 USES=		cmake:testing compiler:c++20-lang # tests don't run, see https://github.com/project-gemmi/gemmi/issues/231
 
 USE_GITHUB=	yes
 GH_ACCOUNT=	project-gemmi
 
 CMAKE_ON=		BUILD_SHARED_LIBS
 CMAKE_ARGS=		-DCMAKE_CXX_VISIBILITY_PRESET=default # for the Python extension science/py-gemmi to see all symbols
 CMAKE_TESTING_TARGET=	check
 
 OPTIONS_DEFINE=		FORTRAN
 
 FORTRAN_USES=		fortran
 FORTRAN_CMAKE_BOOL=	USE_FORTRAN
 FORTRAN_BROKEN=		project option doesn't do anything, see https://github.com/project-gemmi/gemmi/issues/232
 
 .include <bsd.port.mk>
diff --git a/science/gemmi/distinfo b/science/gemmi/distinfo
index 79f0c73aea79..c318b2645757 100644
--- a/science/gemmi/distinfo
+++ b/science/gemmi/distinfo
@@ -1,3 +1,3 @@
-TIMESTAMP = 1708245101
-SHA256 (project-gemmi-gemmi-v0.6.5_GH0.tar.gz) = 9159506a16e0d22bbeeefc4d34137099318307db1b2bebf06fb2ae501571b19c
-SIZE (project-gemmi-gemmi-v0.6.5_GH0.tar.gz) = 1785842
+TIMESTAMP = 1716957697
+SHA256 (project-gemmi-gemmi-v0.6.6_GH0.tar.gz) = 722369495f7374bb938d14da2c3a9f8444b753e2d9536cf097c161a53dbbae19
+SIZE (project-gemmi-gemmi-v0.6.6_GH0.tar.gz) = 1819188
diff --git a/science/gemmi/pkg-plist b/science/gemmi/pkg-plist
index 758fba0338fc..c910ac13e611 100644
--- a/science/gemmi/pkg-plist
+++ b/science/gemmi/pkg-plist
@@ -1,240 +1,264 @@
 bin/gemmi
 include/gemmi/addends.hpp
 include/gemmi/align.hpp
 include/gemmi/assembly.hpp
 include/gemmi/asudata.hpp
 include/gemmi/asumask.hpp
 include/gemmi/atof.hpp
 include/gemmi/atox.hpp
 include/gemmi/bessel.hpp
 include/gemmi/binner.hpp
 include/gemmi/blob.hpp
 include/gemmi/bond_idx.hpp
 include/gemmi/c4322.hpp
 include/gemmi/calculate.hpp
 include/gemmi/ccp4.hpp
 include/gemmi/cellred.hpp
 include/gemmi/chemcomp.hpp
 include/gemmi/chemcomp_xyz.hpp
 include/gemmi/cif.hpp
 include/gemmi/cif2mtz.hpp
 include/gemmi/cifdoc.hpp
 include/gemmi/contact.hpp
 include/gemmi/crd.hpp
 include/gemmi/ddl.hpp
 include/gemmi/dencalc.hpp
 include/gemmi/dirwalk.hpp
 include/gemmi/ecalc.hpp
 include/gemmi/eig3.hpp
 include/gemmi/elem.hpp
 include/gemmi/enumstr.hpp
 include/gemmi/fail.hpp
 include/gemmi/fileutil.hpp
 include/gemmi/floodfill.hpp
 include/gemmi/formfact.hpp
 include/gemmi/fourier.hpp
 include/gemmi/fprime.hpp
 include/gemmi/fstream.hpp
 include/gemmi/grid.hpp
 include/gemmi/gz.hpp
 include/gemmi/input.hpp
 include/gemmi/intensit.hpp
 include/gemmi/interop.hpp
 include/gemmi/it92.hpp
 include/gemmi/iterator.hpp
 include/gemmi/json.hpp
 include/gemmi/levmar.hpp
 include/gemmi/linkhunt.hpp
 include/gemmi/math.hpp
 include/gemmi/metadata.hpp
 include/gemmi/mmcif.hpp
 include/gemmi/mmcif_impl.hpp
 include/gemmi/mmdb.hpp
 include/gemmi/mmread.hpp
 include/gemmi/mmread_gz.hpp
 include/gemmi/model.hpp
 include/gemmi/modify.hpp
 include/gemmi/monlib.hpp
 include/gemmi/mtz.hpp
 include/gemmi/mtz2cif.hpp
 include/gemmi/neighbor.hpp
 include/gemmi/neutron92.hpp
 include/gemmi/numb.hpp
 include/gemmi/pdb.hpp
 include/gemmi/pdb_id.hpp
 include/gemmi/pirfasta.hpp
 include/gemmi/polyheur.hpp
 include/gemmi/qcp.hpp
 include/gemmi/read_cif.hpp
 include/gemmi/read_map.hpp
 include/gemmi/recgrid.hpp
 include/gemmi/reciproc.hpp
 include/gemmi/refln.hpp
 include/gemmi/remarks.hpp
 include/gemmi/resinfo.hpp
 include/gemmi/riding_h.hpp
 include/gemmi/scaling.hpp
 include/gemmi/select.hpp
 include/gemmi/seqalign.hpp
 include/gemmi/seqid.hpp
 include/gemmi/seqtools.hpp
 include/gemmi/serialize.hpp
 include/gemmi/sfcalc.hpp
 include/gemmi/small.hpp
 include/gemmi/smcif.hpp
 include/gemmi/solmask.hpp
 include/gemmi/span.hpp
 include/gemmi/sprintf.hpp
 include/gemmi/stats.hpp
 include/gemmi/symmetry.hpp
 include/gemmi/third_party/fast_float.h
 include/gemmi/third_party/pocketfft_hdronly.h
 include/gemmi/third_party/tao/LICENSE
 include/gemmi/third_party/tao/NOTES
 include/gemmi/third_party/tao/pegtl.hpp
 include/gemmi/third_party/tao/pegtl/analysis/analyze_cycles.hpp
 include/gemmi/third_party/tao/pegtl/analysis/counted.hpp
 include/gemmi/third_party/tao/pegtl/analysis/generic.hpp
 include/gemmi/third_party/tao/pegtl/analysis/grammar_info.hpp
 include/gemmi/third_party/tao/pegtl/analysis/insert_guard.hpp
-include/gemmi/third_party/tao/pegtl/analysis/insert_rules.hpp
 include/gemmi/third_party/tao/pegtl/analysis/rule_info.hpp
 include/gemmi/third_party/tao/pegtl/analysis/rule_type.hpp
 include/gemmi/third_party/tao/pegtl/analyze.hpp
 include/gemmi/third_party/tao/pegtl/apply_mode.hpp
 include/gemmi/third_party/tao/pegtl/argv_input.hpp
 include/gemmi/third_party/tao/pegtl/ascii.hpp
 include/gemmi/third_party/tao/pegtl/buffer_input.hpp
+include/gemmi/third_party/tao/pegtl/change_action.hpp
+include/gemmi/third_party/tao/pegtl/change_action_and_state.hpp
+include/gemmi/third_party/tao/pegtl/change_action_and_states.hpp
+include/gemmi/third_party/tao/pegtl/change_control.hpp
+include/gemmi/third_party/tao/pegtl/change_state.hpp
+include/gemmi/third_party/tao/pegtl/change_states.hpp
 include/gemmi/third_party/tao/pegtl/config.hpp
 include/gemmi/third_party/tao/pegtl/cstream_input.hpp
+include/gemmi/third_party/tao/pegtl/disable_action.hpp
+include/gemmi/third_party/tao/pegtl/discard_input.hpp
+include/gemmi/third_party/tao/pegtl/discard_input_on_failure.hpp
+include/gemmi/third_party/tao/pegtl/discard_input_on_success.hpp
+include/gemmi/third_party/tao/pegtl/enable_action.hpp
 include/gemmi/third_party/tao/pegtl/eol.hpp
 include/gemmi/third_party/tao/pegtl/eol_pair.hpp
 include/gemmi/third_party/tao/pegtl/file_input.hpp
 include/gemmi/third_party/tao/pegtl/input_error.hpp
 include/gemmi/third_party/tao/pegtl/internal/action.hpp
 include/gemmi/third_party/tao/pegtl/internal/action_input.hpp
 include/gemmi/third_party/tao/pegtl/internal/alnum.hpp
 include/gemmi/third_party/tao/pegtl/internal/alpha.hpp
+include/gemmi/third_party/tao/pegtl/internal/always_false.hpp
 include/gemmi/third_party/tao/pegtl/internal/any.hpp
 include/gemmi/third_party/tao/pegtl/internal/apply.hpp
 include/gemmi/third_party/tao/pegtl/internal/apply0.hpp
 include/gemmi/third_party/tao/pegtl/internal/apply0_single.hpp
 include/gemmi/third_party/tao/pegtl/internal/apply_single.hpp
 include/gemmi/third_party/tao/pegtl/internal/at.hpp
 include/gemmi/third_party/tao/pegtl/internal/bof.hpp
 include/gemmi/third_party/tao/pegtl/internal/bol.hpp
+include/gemmi/third_party/tao/pegtl/internal/bump.hpp
 include/gemmi/third_party/tao/pegtl/internal/bump_help.hpp
-include/gemmi/third_party/tao/pegtl/internal/bump_impl.hpp
 include/gemmi/third_party/tao/pegtl/internal/bytes.hpp
 include/gemmi/third_party/tao/pegtl/internal/control.hpp
 include/gemmi/third_party/tao/pegtl/internal/cr_crlf_eol.hpp
 include/gemmi/third_party/tao/pegtl/internal/cr_eol.hpp
 include/gemmi/third_party/tao/pegtl/internal/crlf_eol.hpp
 include/gemmi/third_party/tao/pegtl/internal/cstream_reader.hpp
 include/gemmi/third_party/tao/pegtl/internal/cstring_reader.hpp
 include/gemmi/third_party/tao/pegtl/internal/demangle.hpp
 include/gemmi/third_party/tao/pegtl/internal/demangle_cxxabi.hpp
 include/gemmi/third_party/tao/pegtl/internal/demangle_nop.hpp
 include/gemmi/third_party/tao/pegtl/internal/demangle_sanitise.hpp
 include/gemmi/third_party/tao/pegtl/internal/disable.hpp
 include/gemmi/third_party/tao/pegtl/internal/discard.hpp
 include/gemmi/third_party/tao/pegtl/internal/dusel_mode.hpp
 include/gemmi/third_party/tao/pegtl/internal/duseltronik.hpp
 include/gemmi/third_party/tao/pegtl/internal/enable.hpp
 include/gemmi/third_party/tao/pegtl/internal/endian.hpp
 include/gemmi/third_party/tao/pegtl/internal/endian_gcc.hpp
 include/gemmi/third_party/tao/pegtl/internal/endian_win.hpp
 include/gemmi/third_party/tao/pegtl/internal/eof.hpp
 include/gemmi/third_party/tao/pegtl/internal/eol.hpp
 include/gemmi/third_party/tao/pegtl/internal/eolf.hpp
-include/gemmi/third_party/tao/pegtl/internal/file_mapper.hpp
+include/gemmi/third_party/tao/pegtl/internal/file_mapper_posix.hpp
 include/gemmi/third_party/tao/pegtl/internal/file_opener.hpp
 include/gemmi/third_party/tao/pegtl/internal/file_reader.hpp
 include/gemmi/third_party/tao/pegtl/internal/has_apply.hpp
 include/gemmi/third_party/tao/pegtl/internal/has_apply0.hpp
+include/gemmi/third_party/tao/pegtl/internal/has_match.hpp
 include/gemmi/third_party/tao/pegtl/internal/identifier.hpp
 include/gemmi/third_party/tao/pegtl/internal/if_apply.hpp
+include/gemmi/third_party/tao/pegtl/internal/if_missing.hpp
 include/gemmi/third_party/tao/pegtl/internal/if_must.hpp
 include/gemmi/third_party/tao/pegtl/internal/if_must_else.hpp
 include/gemmi/third_party/tao/pegtl/internal/if_then_else.hpp
 include/gemmi/third_party/tao/pegtl/internal/input_pair.hpp
 include/gemmi/third_party/tao/pegtl/internal/integer_sequence.hpp
 include/gemmi/third_party/tao/pegtl/internal/istream_reader.hpp
 include/gemmi/third_party/tao/pegtl/internal/istring.hpp
 include/gemmi/third_party/tao/pegtl/internal/iterator.hpp
 include/gemmi/third_party/tao/pegtl/internal/lf_crlf_eol.hpp
 include/gemmi/third_party/tao/pegtl/internal/lf_eol.hpp
 include/gemmi/third_party/tao/pegtl/internal/list.hpp
 include/gemmi/third_party/tao/pegtl/internal/list_must.hpp
 include/gemmi/third_party/tao/pegtl/internal/list_tail.hpp
 include/gemmi/third_party/tao/pegtl/internal/list_tail_pad.hpp
 include/gemmi/third_party/tao/pegtl/internal/marker.hpp
-include/gemmi/third_party/tao/pegtl/internal/minus.hpp
 include/gemmi/third_party/tao/pegtl/internal/must.hpp
 include/gemmi/third_party/tao/pegtl/internal/not_at.hpp
 include/gemmi/third_party/tao/pegtl/internal/one.hpp
 include/gemmi/third_party/tao/pegtl/internal/opt.hpp
 include/gemmi/third_party/tao/pegtl/internal/pad.hpp
 include/gemmi/third_party/tao/pegtl/internal/pad_opt.hpp
 include/gemmi/third_party/tao/pegtl/internal/peek_char.hpp
+include/gemmi/third_party/tao/pegtl/internal/peek_mask_uint.hpp
+include/gemmi/third_party/tao/pegtl/internal/peek_mask_uint8.hpp
+include/gemmi/third_party/tao/pegtl/internal/peek_uint.hpp
+include/gemmi/third_party/tao/pegtl/internal/peek_uint8.hpp
 include/gemmi/third_party/tao/pegtl/internal/peek_utf16.hpp
 include/gemmi/third_party/tao/pegtl/internal/peek_utf32.hpp
 include/gemmi/third_party/tao/pegtl/internal/peek_utf8.hpp
 include/gemmi/third_party/tao/pegtl/internal/pegtl_string.hpp
 include/gemmi/third_party/tao/pegtl/internal/plus.hpp
 include/gemmi/third_party/tao/pegtl/internal/raise.hpp
 include/gemmi/third_party/tao/pegtl/internal/range.hpp
 include/gemmi/third_party/tao/pegtl/internal/ranges.hpp
+include/gemmi/third_party/tao/pegtl/internal/read_uint.hpp
+include/gemmi/third_party/tao/pegtl/internal/rematch.hpp
 include/gemmi/third_party/tao/pegtl/internal/rep.hpp
 include/gemmi/third_party/tao/pegtl/internal/rep_min.hpp
 include/gemmi/third_party/tao/pegtl/internal/rep_min_max.hpp
 include/gemmi/third_party/tao/pegtl/internal/rep_opt.hpp
 include/gemmi/third_party/tao/pegtl/internal/require.hpp
 include/gemmi/third_party/tao/pegtl/internal/result_on_found.hpp
-include/gemmi/third_party/tao/pegtl/internal/rule_conjunction.hpp
 include/gemmi/third_party/tao/pegtl/internal/rules.hpp
 include/gemmi/third_party/tao/pegtl/internal/seq.hpp
 include/gemmi/third_party/tao/pegtl/internal/skip_control.hpp
 include/gemmi/third_party/tao/pegtl/internal/sor.hpp
 include/gemmi/third_party/tao/pegtl/internal/star.hpp
 include/gemmi/third_party/tao/pegtl/internal/star_must.hpp
 include/gemmi/third_party/tao/pegtl/internal/state.hpp
 include/gemmi/third_party/tao/pegtl/internal/string.hpp
 include/gemmi/third_party/tao/pegtl/internal/trivial.hpp
 include/gemmi/third_party/tao/pegtl/internal/try_catch_type.hpp
 include/gemmi/third_party/tao/pegtl/internal/until.hpp
 include/gemmi/third_party/tao/pegtl/istream_input.hpp
+include/gemmi/third_party/tao/pegtl/match.hpp
 include/gemmi/third_party/tao/pegtl/memory_input.hpp
 include/gemmi/third_party/tao/pegtl/mmap_input.hpp
 include/gemmi/third_party/tao/pegtl/normal.hpp
 include/gemmi/third_party/tao/pegtl/nothing.hpp
 include/gemmi/third_party/tao/pegtl/parse.hpp
 include/gemmi/third_party/tao/pegtl/parse_error.hpp
 include/gemmi/third_party/tao/pegtl/position.hpp
 include/gemmi/third_party/tao/pegtl/read_input.hpp
+include/gemmi/third_party/tao/pegtl/require_apply.hpp
+include/gemmi/third_party/tao/pegtl/require_apply0.hpp
 include/gemmi/third_party/tao/pegtl/rewind_mode.hpp
 include/gemmi/third_party/tao/pegtl/rules.hpp
 include/gemmi/third_party/tao/pegtl/string_input.hpp
 include/gemmi/third_party/tao/pegtl/tracking_mode.hpp
+include/gemmi/third_party/tao/pegtl/uint16.hpp
+include/gemmi/third_party/tao/pegtl/uint32.hpp
+include/gemmi/third_party/tao/pegtl/uint64.hpp
+include/gemmi/third_party/tao/pegtl/uint8.hpp
 include/gemmi/third_party/tao/pegtl/utf16.hpp
 include/gemmi/third_party/tao/pegtl/utf32.hpp
 include/gemmi/third_party/tao/pegtl/utf8.hpp
 include/gemmi/third_party/tao/pegtl/version.hpp
 include/gemmi/third_party/tinydir.h
 include/gemmi/to_chemcomp.hpp
 include/gemmi/to_cif.hpp
 include/gemmi/to_json.hpp
 include/gemmi/to_mmcif.hpp
 include/gemmi/to_pdb.hpp
 include/gemmi/topo.hpp
 include/gemmi/twin.hpp
 include/gemmi/unitcell.hpp
 include/gemmi/utf.hpp
 include/gemmi/util.hpp
 include/gemmi/version.hpp
 include/gemmi/xds_ascii.hpp
 lib/cmake/gemmi/gemmi-config-version.cmake
 lib/cmake/gemmi/gemmi-config.cmake
 lib/cmake/gemmi/gemmi-targets-%%CMAKE_BUILD_TYPE%%.cmake
 lib/cmake/gemmi/gemmi-targets.cmake
 lib/libgemmi_cpp.so
diff --git a/science/py-gemmi/Makefile b/science/py-gemmi/Makefile
index 0a157ec2f5ed..89b60d4aa7b1 100644
--- a/science/py-gemmi/Makefile
+++ b/science/py-gemmi/Makefile
@@ -1,39 +1,39 @@
 PORTNAME=	gemmi
 DISTVERSIONPREFIX=	v
-DISTVERSION=	0.6.5
+DISTVERSION=	0.6.6
 CATEGORIES=	science python
 PKGNAMEPREFIX=	${PYTHON_PKGNAMEPREFIX}
 
 MAINTAINER=	yuri@FreeBSD.org
 COMMENT=	Macromolecular crystallography library and utilities
 WWW=		https://gemmi.readthedocs.io/en/latest/
 
 LICENSE=	MPL20
 LICENSE_FILE=	${WRKSRC}/LICENSE.txt
 
 BUILD_DEPENDS=	${PYTHON_PKGNAMEPREFIX}pip>0:devel/py-pip@${PY_FLAVOR} \
 		${PYTHON_PKGNAMEPREFIX}pybind11>0:devel/py-pybind11@${PY_FLAVOR} \
 		${PYTHON_PKGNAMEPREFIX}wheel>0:devel/py-wheel@${PY_FLAVOR} \
 		pybind11>=2.6:devel/pybind11
 LIB_DEPENDS=	libgemmi_cpp.so:science/gemmi
 TEST_DEPENDS=	${PYTHON_PKGNAMEPREFIX}biopython>0:biology/py-biopython@${PY_FLAVOR}
 
 USES=		cmake compiler:c++20-lang localbase:ldflags python
 USE_PYTHON=	flavors
 
 USE_GITHUB=	yes
 GH_ACCOUNT=	project-gemmi
 
 CMAKE_ON=	USE_PYTHON
 CMAKE_OFF=	BUILD_GEMMI_PROGRAM STANDALONE_PYTHON_MODULE
 CMAKE_ARGS=	-DPython_EXECUTABLE=${PYTHON_CMD}
 
 TEST_ENV=	${MAKE_ENV} PYTHONPATH=${STAGEDIR}${PYTHONPREFIX_SITELIBDIR}
 TEST_WRKSRC=	${BUILD_WRKSRC}/tests
 
 PLIST_SUB=	VER=${PORTVERSION}
 
 do-test:
 	@cd ${WRKSRC} && ${SETENV} ${TEST_ENV} ${PYTHON_CMD} -m unittest discover -v tests/
 
 .include <bsd.port.mk>
diff --git a/science/py-gemmi/distinfo b/science/py-gemmi/distinfo
index 7d7f29781493..0b7ff31c6841 100644
--- a/science/py-gemmi/distinfo
+++ b/science/py-gemmi/distinfo
@@ -1,3 +1,3 @@
-TIMESTAMP = 1708246407
-SHA256 (project-gemmi-gemmi-v0.6.5_GH0.tar.gz) = 9159506a16e0d22bbeeefc4d34137099318307db1b2bebf06fb2ae501571b19c
-SIZE (project-gemmi-gemmi-v0.6.5_GH0.tar.gz) = 1785842
+TIMESTAMP = 1716960965
+SHA256 (project-gemmi-gemmi-v0.6.6_GH0.tar.gz) = 722369495f7374bb938d14da2c3a9f8444b753e2d9536cf097c161a53dbbae19
+SIZE (project-gemmi-gemmi-v0.6.6_GH0.tar.gz) = 1819188
diff --git a/science/py-gemmi/pkg-plist b/science/py-gemmi/pkg-plist
index 9a35f7adf261..7583c7ed2cdc 100644
--- a/science/py-gemmi/pkg-plist
+++ b/science/py-gemmi/pkg-plist
@@ -1,25 +1,26 @@
 %%PYTHON_SITELIBDIR%%/gemmi%%PYTHON_EXT_SUFFIX%%.so
 %%PYTHON_SITELIBDIR%%/gemmi/examples/aafreq.py
 %%PYTHON_SITELIBDIR%%/gemmi/examples/ccd_gi.py
 %%PYTHON_SITELIBDIR%%/gemmi/examples/ccd_subgraph.py
 %%PYTHON_SITELIBDIR%%/gemmi/examples/cif_i_sigi.py
 %%PYTHON_SITELIBDIR%%/gemmi/examples/col_order.py
 %%PYTHON_SITELIBDIR%%/gemmi/examples/from_json.py
 %%PYTHON_SITELIBDIR%%/gemmi/examples/hello.py
 %%PYTHON_SITELIBDIR%%/gemmi/examples/long_geom.py
 %%PYTHON_SITELIBDIR%%/gemmi/examples/map2mtz.py
 %%PYTHON_SITELIBDIR%%/gemmi/examples/maskcheck.py
 %%PYTHON_SITELIBDIR%%/gemmi/examples/maskdiff.py
 %%PYTHON_SITELIBDIR%%/gemmi/examples/matthews.py
 %%PYTHON_SITELIBDIR%%/gemmi/examples/merge_mtz_mmcif.py
 %%PYTHON_SITELIBDIR%%/gemmi/examples/monomers.py
 %%PYTHON_SITELIBDIR%%/gemmi/examples/mtrix_iso.py
 %%PYTHON_SITELIBDIR%%/gemmi/examples/mtz_i_sigi.py
 %%PYTHON_SITELIBDIR%%/gemmi/examples/multiproc.py
 %%PYTHON_SITELIBDIR%%/gemmi/examples/patterson_slice.py
 %%PYTHON_SITELIBDIR%%/gemmi/examples/rama_gather.py
 %%PYTHON_SITELIBDIR%%/gemmi/examples/rama_plot.py
 %%PYTHON_SITELIBDIR%%/gemmi/examples/refln-stats.py
 %%PYTHON_SITELIBDIR%%/gemmi/examples/simple_search.py
 %%PYTHON_SITELIBDIR%%/gemmi/examples/sub_ccd.py
+%%PYTHON_SITELIBDIR%%/gemmi/examples/to_rdkit.py
 %%PYTHON_SITELIBDIR%%/gemmi/examples/weight.py