49 commits

Author	SHA1	Message	Date
Christian Clauss	4a7fa658bb	Make bandit a mandatory test and fix some typos	2021-10-30 02:11:52 +02:00
edoapra	28cfb44ed4	fixes for flake8	2021-10-29 15:39:53 -07:00
Marat Valiev	81b31c0bda	added translation method	2012-02-24 18:44:01 +00:00
Marat Valiev	165a1302ae	cleanup	2012-02-19 02:51:58 +00:00
Marat Valiev	461d77e24a	added directed graphs; ... custom hbond parameters; couple of new methods	2012-02-19 02:51:11 +00:00
Marat Valiev	9996257f5c	can pass custom hbond parameters; ... added directed hbonds	2012-02-19 02:49:22 +00:00
Marat Valiev	aa6677336e	added function to extract random clusters	2012-02-18 05:00:09 +00:00
Marat Valiev	e50f1d2b53	added function to calculate number of hbonds	2012-02-16 01:55:17 +00:00
Marat Valiev	aa210878bc	added module import	2012-02-16 01:40:08 +00:00
Marat Valiev	9615a47d41	updates	2012-02-16 01:29:42 +00:00
Marat Valiev	fc6f511e92	added graph member function	2012-02-16 01:23:31 +00:00
Marat Valiev	acb81accf9	added double hydrogen bonds	2012-02-16 00:38:31 +00:00
Marat Valiev	17671c7bec	added double hydrogen bonds	2012-02-16 00:38:16 +00:00
Marat Valiev	af1e78dc63		2012-02-15 23:16:58 +00:00
Marat Valiev	9524fcaab3	updates	2012-02-15 23:16:47 +00:00
Marat Valiev	6eb35e3817	updates	2012-02-15 23:16:31 +00:00
Marat Valiev	6cb9bab654	updates	2012-02-13 18:54:05 +00:00
Marat Valiev	596bca079c	updates	2012-02-13 18:53:49 +00:00
Marat Valiev	d418fd3c0a	updates	2012-02-12 18:49:12 +00:00
Marat Valiev	3bf884d32e	updates	2012-02-12 18:48:56 +00:00
Marat Valiev	6f6fbca5f3	added hbond generation and some graph testing	2012-02-12 03:36:31 +00:00
Marat Valiev	25a1477111	fixed error in hbond definition	2012-02-12 03:35:56 +00:00
Marat Valiev	2adc92e6ef	updates	2012-02-11 02:36:33 +00:00
Marat Valiev	79b61638e9	added hbond calculation	2012-02-11 02:36:16 +00:00
Marat Valiev	2271cc05df	updates	2012-02-10 02:26:19 +00:00
Marat Valiev	c8e4bd7ea6	updates	2012-02-10 02:26:08 +00:00
Marat Valiev	ca01bed956	updated covalent radius for H	2012-02-10 02:25:51 +00:00
Marat Valiev	ad29ab2166	utility code	2012-02-10 02:25:25 +00:00
Marat Valiev	228b8620e9	added residue determination for XYZ files	2012-02-10 02:25:06 +00:00
Marat Valiev	71ef85c8e2	system definition	2012-02-09 21:48:26 +00:00
Marat Valiev	b0aee5fdd2	renaming	2012-02-09 18:16:27 +00:00
Marat Valiev	74245b0c24	adding residue class	2012-02-09 18:16:13 +00:00
Marat Valiev	2b248abe39	added groupTag method	2012-02-09 17:54:26 +00:00
Marat Valiev	67b17744fc	added bonded method and cov radius	2012-02-09 06:00:52 +00:00
Marat Valiev	7e213e78d8		2012-02-09 03:33:49 +00:00
Marat Valiev	548aee18db	connected to pdbrecord	2012-02-09 03:30:02 +00:00
Marat Valiev	362e5fc0dc	final version	2012-02-09 02:51:58 +00:00
Marat Valiev	e03dc3bb7f	almost final version	2012-02-09 02:38:10 +00:00
Marat Valiev	10075ea992	cleaned up code	2012-02-09 02:19:53 +00:00
Marat Valiev	1e0985dfdb	committing before removing unused stuff	2012-02-09 01:33:08 +00:00
Marat Valiev	013af1bd4d		2012-02-08 21:51:00 +00:00
Marat Valiev	a36a4aa790	just renamed it	2012-02-08 17:29:49 +00:00
Marat Valiev	693a602450	finished conversion to fully static methods	2012-02-08 05:52:24 +00:00
Marat Valiev	34ee83a8a1	initial checking for ontology	2012-02-08 02:41:03 +00:00
Marat Valiev	dec9058455	GenericAtom class	2012-02-08 02:40:21 +00:00
Marat Valiev	494cb7bb2a	all static methods now	2012-02-08 02:39:51 +00:00
Marat Valiev	fd63f06ece	added dictionary generation	2012-02-08 02:14:19 +00:00
Marat Valiev	225d65f7ec	Python class for standard atom parameters	2012-02-08 01:13:54 +00:00
Marat Valiev	0d0b690d10	Python class to handle PDB records	2012-02-08 00:51:09 +00:00