1193 Commits

This Branch

This Branch

All Branches

Author	SHA1	Message	Date
Maarten L. Hekkelman	446438bf8c	Fixing pdb2cif, and sequence checking	2024-01-29 16:12:01 +01:00
Maarten L. Hekkelman	4e012cbd48	gcc diagnostics and clipper	2024-01-29 16:11:08 +01:00
Maarten L. Hekkelman	12ee4a792c	pdb2cif work	2024-01-29 13:00:50 +01:00
Maarten L. Hekkelman	e59750386f	- changed compound::is_known_peptide/is_know_base ... - Add audit_conform only if file is really valid - Added reconstruction code for PDBx	2024-01-24 16:14:08 +01:00
Maarten L. Hekkelman	4e19d54867	atom_site_anisotrop check	2024-01-23 14:08:25 +01:00
Maarten L. Hekkelman	db603e5438	version bump	2024-01-23 11:57:29 +01:00
Maarten L. Hekkelman	5320cb123a	Fix validate pdbx	2024-01-23 11:57:21 +01:00
Maarten L. Hekkelman	30a2ebdbb4	Merge remote-tracking branch 'github/develop-cif2fasta' into develop	2024-01-23 11:42:12 +01:00
Maarten L. Hekkelman	a5d43998a3	replace tag with item or item_name	2024-01-23 11:41:13 +01:00
Maarten L. Hekkelman	2792caec70	renaming field and column to item	2024-01-23 11:23:20 +01:00
Maarten L. Hekkelman	fb2b1e984c	Fixed serious bug in emplace of both datablock and file.	2024-01-22 16:04:57 +01:00
Maarten L. Hekkelman	13ab1caf95	macOS...	2024-01-22 15:33:43 +01:00
Maarten L. Hekkelman	5d4534fac4	Added rename_column ... Added item_alias Rename columns in reconstruct	2024-01-22 15:15:11 +01:00
Maarten L. Hekkelman	f450643861	Added remove column	2024-01-22 14:03:22 +01:00
Maarten L. Hekkelman	fc14a65511	attempt 2 to build on macOS	2024-01-22 13:08:25 +01:00
Maarten L. Hekkelman	bbd1e27c5e	Attempt to get code compiling on macOS	2024-01-22 12:49:11 +01:00
Maarten L. Hekkelman	369a83b718	Version bump	2024-01-22 12:00:38 +01:00
Maarten L. Hekkelman	afc541b956	Merge remote-tracking branch 'github/develop-cif2fasta' into develop	2024-01-22 12:00:11 +01:00
Maarten L. Hekkelman	7e4d2ffb4d	formatting data in reconstruction	2024-01-22 11:43:56 +01:00
Maarten L. Hekkelman	e09913a94f	- checking and optionally dropping ndb_poly_seq_scheme ... - fix in iterator_proxy	2024-01-22 11:18:00 +01:00
Maarten L. Hekkelman	b4d1c4cc04	- renamed exists to contains ... - fix compare for ints where item is empty	2024-01-17 16:31:18 +01:00
Maarten L. Hekkelman	22537c0e7e	Merge branch 'develop' into trunk	2024-01-09 16:45:46 +01:00
Maarten L. Hekkelman	39c0db8d6a	Do not validate on copy category	2024-01-09 16:29:53 +01:00
Maarten L. Hekkelman	9db12761f7	Increase version to reflect changes v6.1.0	2024-01-04 13:14:36 +01:00
Maarten L. Hekkelman	0f8a7c4817	Fix design flaw in category_index (when moving categories)	2024-01-04 13:10:09 +01:00
Maarten L. Hekkelman	47e59a55c5	for compatibility with gcc 9.4	2024-01-03 12:35:22 +01:00
Maarten L. Hekkelman	b3496f4e5d	fixes in pdbx validation, compound one letter code	2024-01-03 12:31:42 +01:00
Maarten L. Hekkelman	e866228afd	In reconstruct, use embedded compound info	2024-01-03 09:43:13 +01:00
Maarten L. Hekkelman	4aeaa5251e	revert change to string_view, not working on macOS	2024-01-03 09:26:32 +01:00
Maarten L. Hekkelman	b36988e64a	update changelog	2024-01-03 09:18:08 +01:00
Maarten L. Hekkelman	393aefce8f	small optimisation	2024-01-03 08:51:06 +01:00
Maarten L. Hekkelman	227ff1b8be	sequence recovery and validation	2024-01-02 16:54:04 +01:00
Maarten L. Hekkelman	82086a93b0	PDBx validation and reconstruction code, take 1	2024-01-02 15:27:26 +01:00
Maarten L. Hekkelman	abd97cc1c9	Merge	2024-01-02 10:52:09 +01:00
Maarten L. Hekkelman	3315fae83e	Merge branch 'cif2fasta-develop' into develop-cif2fasta	2024-01-02 10:51:11 +01:00
Maarten L. Hekkelman	d8c3c3f7f0	formatting	2024-01-02 10:44:17 +01:00
Maarten L. Hekkelman	23459879f8	export CIFPP_SHARE_DIR to parent scope in case we're included using sub_directory	2024-01-02 09:43:33 +01:00
Maarten L. Hekkelman	f1ca916d58	Merge remote-tracking branch 'origin/develop' into develop-cif2fasta	2023-12-27 14:10:25 +01:00
Maarten L. Hekkelman	6aae012ae5	Fix url in missing compound message	2023-12-27 09:55:35 +01:00
Maarten L. Hekkelman	516983427a	Load inline compound info as restraints, not CCD info	2023-12-20 13:50:27 +01:00
Maarten L. Hekkelman	05d78c92f9	Update changelog	2023-12-20 11:52:49 +01:00
Maarten L. Hekkelman	dc57144472	delete garbage	2023-12-20 11:51:27 +01:00
Maarten L. Hekkelman	dd260ca45e	Change order of categories in input and in output ... - input matches order in file from now on - output is ordered by parent/child relations	2023-12-20 11:51:15 +01:00
Maarten L. Hekkelman	3bc2fc4151	add missing get	2023-12-20 11:50:29 +01:00
Maarten L. Hekkelman	6c58eaa7e8	Update changelog	2023-12-13 16:28:37 +01:00
Maarten L. Hekkelman	e1a1c11a01	Add formula_weight to entity in pdb2cif	2023-12-13 16:27:41 +01:00
Maarten L. Hekkelman	95a6b4264d	typo in doc	2023-12-12 09:50:04 +01:00
Maarten L. Hekkelman	4782a4e07d	Merge branch 'develop' into trunk v6.0.0	2023-12-12 09:31:30 +01:00
Maarten L. Hekkelman	dbc14206dc	New readme	2023-12-12 09:21:59 +01:00
Maarten L. Hekkelman	f4296d8858	docs ci	2023-12-12 08:26:44 +01:00