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Title: History for python - project-gemmi/gemmi · GitHub

Open Graph Title: History for python - project-gemmi/gemmi

X Title: History for python - project-gemmi/gemmi

Description: macromolecular crystallography library and utilities - History for python - project-gemmi/gemmi

Open Graph Description: macromolecular crystallography library and utilities - History for python - project-gemmi/gemmi

X Description: macromolecular crystallography library and utilities - History for python - project-gemmi/gemmi

Opengraph URL: https://github.com/project-gemmi/gemmi

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python: add sub() for ResidueSpan	https://github.com/project-gemmi/gemmi/commit/b4040aaf68be51233c42bd34afef673466cba9ec
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Replace MC segment tables with standard triangle tables	https://github.com/project-gemmi/gemmi/commit/051d65cb521b2a3d74fa56a957d757cfa93fb762
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Add embedded chemcomp support and symmetry image helpers	https://github.com/project-gemmi/gemmi/commit/581c32cce6f05411ce466fc25e443af5a786da97
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expose sec. struct. for gemmimol	https://github.com/project-gemmi/gemmi/commit/caec9d14a84a6282127b34e1ba1092b00594171f
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Split AceDRG ring aromaticity into reusable API	https://github.com/project-gemmi/gemmi/commit/2d43cf80d8743fc5a2c724a2c19c8946c92da41d
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Add Python bindings for isosurface and DSN6, update grid docs	https://github.com/project-gemmi/gemmi/commit/beac573028c335a48e67df2b0beed85fdc570ced
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Add __hash__ to ResidueId and AtomAddress Python bindings (closes #408)	https://github.com/project-gemmi/gemmi/commit/f1667fe2f53641efcb2331ed69ba1102dc78d527
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acedrg_tables: expose CCP4 type assignment without tables	https://github.com/project-gemmi/gemmi/commit/738cd038ffecf23536fb4aa1a867f28892713f08
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Fix quality issues in recent SMARTS and normalization commits	https://github.com/project-gemmi/gemmi/commit/486fd5af222c9e627f05408eaa0e9e5e4d783ba1
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smarts: fix aromaticity handling, add Python bindings and documentation	https://github.com/project-gemmi/gemmi/commit/ed746836afe1a6fed9946b051838259a82916d1b
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chemcomp_xyz: add restraint refinement	https://github.com/project-gemmi/gemmi/commit/2323322d8ccbf001ff9160f21b70d7780c1b995a
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drg: generate and validate ideal chemcomp coordinates	https://github.com/project-gemmi/gemmi/commit/e1a3fe8ec3bf273f7f2dd6eb1c82f7949244a85a
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ace_cc: add explicit prepare_chemcomp options	https://github.com/project-gemmi/gemmi/commit/9969f2486a02d44a52138066ca9914b95d85c7f1
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change how EnerLib::bonds are stored	https://github.com/project-gemmi/gemmi/commit/879c5b751f0bde88e39eb0c0b6dbdf0b7f44868b
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python: bindings forEnerLib::Bond:	https://github.com/project-gemmi/gemmi/commit/fe8e9942eff657401c1f56ba989c71eae7a25236
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refactor: split EnerLib into its own unit and expose Python read()	https://github.com/project-gemmi/gemmi/commit/0994e0f84589d720b193b76f6dd81e5f38a0b08d
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ace: move ring detection and aromaticity code to ace_graph	https://github.com/project-gemmi/gemmi/commit/29197adf6e029a8aa695e4147c2e65f9a90fe867
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acedrg: remove angle wildcard filtering by table file index	https://github.com/project-gemmi/gemmi/commit/164b1d414a170ec9e652334f07e87de57f5ce6d4
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python: sync PdbReadOptions construction with the recent struct update 4987784d	https://github.com/project-gemmi/gemmi/commit/84dcd9f7eb1006fc6f216d8ac443ea295a60509f
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drg: use AceDRG mol_0 coords for sugar nu torsions	https://github.com/project-gemmi/gemmi/commit/b5d04aa12b51490ae232bd95509888724d792c26
	https://github.com/wojdyr
wojdyr	https://github.com/project-gemmi/gemmi/commits?author=wojdyr
b5d04aa	https://github.com/project-gemmi/gemmi/commit/b5d04aa12b51490ae232bd95509888724d792c26
	https://github.com/project-gemmi/gemmi/blob/b5d04aa12b51490ae232bd95509888724d792c26/python
	https://github.com/project-gemmi/gemmi/tree/b5d04aa12b51490ae232bd95509888724d792c26
python: re-add SmallStructure.setup_cell_images (#403)	https://github.com/project-gemmi/gemmi/commit/5c6bd05be703b1d5dfaa3acc81c07afedfda9145
	https://github.com/wojdyr
wojdyr	https://github.com/project-gemmi/gemmi/commits?author=wojdyr
5c6bd05	https://github.com/project-gemmi/gemmi/commit/5c6bd05be703b1d5dfaa3acc81c07afedfda9145
	https://github.com/project-gemmi/gemmi/blob/5c6bd05be703b1d5dfaa3acc81c07afedfda9145/python
	https://github.com/project-gemmi/gemmi/tree/5c6bd05be703b1d5dfaa3acc81c07afedfda9145
python: make SmallStructure.spacegroup writable (fixes #403)	https://github.com/project-gemmi/gemmi/commit/941763e3d139b7be9993c8fe2e6dd8030b01e5d6
	https://github.com/wojdyr
wojdyr	https://github.com/project-gemmi/gemmi/commits?author=wojdyr
941763e	https://github.com/project-gemmi/gemmi/commit/941763e3d139b7be9993c8fe2e6dd8030b01e5d6
	https://github.com/project-gemmi/gemmi/blob/941763e3d139b7be9993c8fe2e6dd8030b01e5d6/python
	https://github.com/project-gemmi/gemmi/tree/941763e3d139b7be9993c8fe2e6dd8030b01e5d6
drg: fix angle wildcard search to match AceDRG's file-level filtering	https://github.com/project-gemmi/gemmi/commit/7136404f0eb2f7f517331a982c8b3ef6b2c206db
wojdyr	https://github.com/project-gemmi/gemmi/commits?author=wojdyr
claude	https://github.com/project-gemmi/gemmi/commits?author=claude
7136404	https://github.com/project-gemmi/gemmi/commit/7136404f0eb2f7f517331a982c8b3ef6b2c206db
	https://github.com/project-gemmi/gemmi/blob/7136404f0eb2f7f517331a982c8b3ef6b2c206db/python
	https://github.com/project-gemmi/gemmi/tree/7136404f0eb2f7f517331a982c8b3ef6b2c206db
drg: add --only-bonds option to skip angle tables and processing	https://github.com/project-gemmi/gemmi/commit/3b72487372f24e3777ece397d3c092344ab7b38d
wojdyr	https://github.com/project-gemmi/gemmi/commits?author=wojdyr
claude	https://github.com/project-gemmi/gemmi/commits?author=claude
3b72487	https://github.com/project-gemmi/gemmi/commit/3b72487372f24e3777ece397d3c092344ab7b38d
	https://github.com/project-gemmi/gemmi/blob/3b72487372f24e3777ece397d3c092344ab7b38d/python
	https://github.com/project-gemmi/gemmi/tree/3b72487372f24e3777ece397d3c092344ab7b38d
drg: rename ValueStats to CodStats	https://github.com/project-gemmi/gemmi/commit/bec7564df078a72c5c207850d021aaddc239bf20
wojdyr	https://github.com/project-gemmi/gemmi/commits?author=wojdyr
claude	https://github.com/project-gemmi/gemmi/commits?author=claude
bec7564	https://github.com/project-gemmi/gemmi/commit/bec7564df078a72c5c207850d021aaddc239bf20
	https://github.com/project-gemmi/gemmi/blob/bec7564df078a72c5c207850d021aaddc239bf20/python
	https://github.com/project-gemmi/gemmi/tree/bec7564df078a72c5c207850d021aaddc239bf20
drg: forward-declare AcedrgTables in ace_cc.hpp	https://github.com/project-gemmi/gemmi/commit/97668ee74117ab50b272117fc766c1e8aed32e55
wojdyr	https://github.com/project-gemmi/gemmi/commits?author=wojdyr
claude	https://github.com/project-gemmi/gemmi/commits?author=claude
97668ee	https://github.com/project-gemmi/gemmi/commit/97668ee74117ab50b272117fc766c1e8aed32e55
	https://github.com/project-gemmi/gemmi/blob/97668ee74117ab50b272117fc766c1e8aed32e55/python
	https://github.com/project-gemmi/gemmi/tree/97668ee74117ab50b272117fc766c1e8aed32e55
drg: split acedrg_tables into acedrg_tables and ace_cc	https://github.com/project-gemmi/gemmi/commit/d350f8f2d2d8c7e8c9130a01fe6c06505256beae
wojdyr	https://github.com/project-gemmi/gemmi/commits?author=wojdyr
claude	https://github.com/project-gemmi/gemmi/commits?author=claude
d350f8f	https://github.com/project-gemmi/gemmi/commit/d350f8f2d2d8c7e8c9130a01fe6c06505256beae
	https://github.com/project-gemmi/gemmi/blob/d350f8f2d2d8c7e8c9130a01fe6c06505256beae/python
	https://github.com/project-gemmi/gemmi/tree/d350f8f2d2d8c7e8c9130a01fe6c06505256beae
drg: move restraint generation logic from prog/drg.cpp to library	https://github.com/project-gemmi/gemmi/commit/859228a39b737f3084a72384212abe5b349164e9
wojdyr	https://github.com/project-gemmi/gemmi/commits?author=wojdyr
claude	https://github.com/project-gemmi/gemmi/commits?author=claude
859228a	https://github.com/project-gemmi/gemmi/commit/859228a39b737f3084a72384212abe5b349164e9
	https://github.com/project-gemmi/gemmi/blob/859228a39b737f3084a72384212abe5b349164e9/python
	https://github.com/project-gemmi/gemmi/tree/859228a39b737f3084a72384212abe5b349164e9
python: allow read-only arrays where write access is not required	https://github.com/project-gemmi/gemmi/commit/775fcce77f4eab53af09addd0643e85e9013f189
	https://github.com/keitaroyam
keitaroyam	https://github.com/project-gemmi/gemmi/commits?author=keitaroyam
775fcce	https://github.com/project-gemmi/gemmi/commit/775fcce77f4eab53af09addd0643e85e9013f189
	https://github.com/project-gemmi/gemmi/blob/775fcce77f4eab53af09addd0643e85e9013f189/python
	https://github.com/project-gemmi/gemmi/tree/775fcce77f4eab53af09addd0643e85e9013f189
drg: add atom debug output with multilevel lookup key fields	https://github.com/project-gemmi/gemmi/commit/430a5fac0203d62cbbb7597d325c644bdfcad833
wojdyr	https://github.com/project-gemmi/gemmi/commits?author=wojdyr
claude	https://github.com/project-gemmi/gemmi/commits?author=claude
430a5fa	https://github.com/project-gemmi/gemmi/commit/430a5fac0203d62cbbb7597d325c644bdfcad833
	https://github.com/project-gemmi/gemmi/blob/430a5fac0203d62cbbb7597d325c644bdfcad833/python
	https://github.com/project-gemmi/gemmi/tree/430a5fac0203d62cbbb7597d325c644bdfcad833
merge python/acedrg_tables.cpp into python/chemcomp.cpp	https://github.com/project-gemmi/gemmi/commit/16a0edb1e7ad0fccdc3df6ae1f084454a04db97c
	https://github.com/wojdyr
wojdyr	https://github.com/project-gemmi/gemmi/commits?author=wojdyr
16a0edb	https://github.com/project-gemmi/gemmi/commit/16a0edb1e7ad0fccdc3df6ae1f084454a04db97c
	https://github.com/project-gemmi/gemmi/blob/16a0edb1e7ad0fccdc3df6ae1f084454a04db97c/python
	https://github.com/project-gemmi/gemmi/tree/16a0edb1e7ad0fccdc3df6ae1f084454a04db97c
Python bindings for AcedrgTables	https://github.com/project-gemmi/gemmi/commit/71549d2d32c005c37c53eea2011d3e1fa00609f8
	https://github.com/wojdyr
wojdyr	https://github.com/project-gemmi/gemmi/commits?author=wojdyr
71549d2	https://github.com/project-gemmi/gemmi/commit/71549d2d32c005c37c53eea2011d3e1fa00609f8
	https://github.com/project-gemmi/gemmi/blob/71549d2d32c005c37c53eea2011d3e1fa00609f8/python
	https://github.com/project-gemmi/gemmi/tree/71549d2d32c005c37c53eea2011d3e1fa00609f8
Add min length to find_shortest_path()	https://github.com/project-gemmi/gemmi/commit/cc719ad4d4fcdc0c4f09fb02febe4dee3cbea612
	https://github.com/wojdyr
wojdyr	https://github.com/project-gemmi/gemmi/commits?author=wojdyr
cc719ad	https://github.com/project-gemmi/gemmi/commit/cc719ad4d4fcdc0c4f09fb02febe4dee3cbea612
	https://github.com/project-gemmi/gemmi/blob/cc719ad4d4fcdc0c4f09fb02febe4dee3cbea612/python
	https://github.com/project-gemmi/gemmi/tree/cc719ad4d4fcdc0c4f09fb02febe4dee3cbea612
Next	https://github.com/project-gemmi/gemmi/commits/master/python?after=0d90cc101ebe4458c327c77242c49f0d998ef5dc+34
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