53161e7d5312b66327c883716b89e1d08bc05e21 Richard Apodaca rapodaca@metamolecular.com http://github.com/rapodaca/mx/commit/e5b91f327316815567fb5cb33bb1d302d0fb5980 e5b91f327316815567fb5cb33bb1d302d0fb5980 2009-01-08T00:34:57-08:00 2009-01-08T00:34:57-08:00 test/impl of hanserringfinder 90b43741118ed6c02313049a2942558ef5ddef9d Richard Apodaca rapodaca@metamolecular.com 092572d10ad06f2e21463fc7c9e1447540b78610 Richard Apodaca rapodaca@metamolecular.com http://github.com/rapodaca/mx/commit/53161e7d5312b66327c883716b89e1d08bc05e21 53161e7d5312b66327c883716b89e1d08bc05e21 2009-01-08T00:12:11-08:00 2009-01-08T00:12:11-08:00 removed commented out code a35b35f930701b3f2c6a8da7ccceded864dd658e Richard Apodaca rapodaca@metamolecular.com 42c9541d6f74fff495b5ac481bc1fe9ffe995476 Richard Apodaca rapodaca@metamolecular.com http://github.com/rapodaca/mx/commit/092572d10ad06f2e21463fc7c9e1447540b78610 092572d10ad06f2e21463fc7c9e1447540b78610 2009-01-08T00:10:00-08:00 2009-01-08T00:10:00-08:00 all rings in cubane are now detected bbdcfebe22f948411931b03ec48cad885a499a1b Richard Apodaca rapodaca@metamolecular.com 0793d65b660f6447201f4839f11bc412a8a32eb1 Richard Apodaca rapodaca@metamolecular.com http://github.com/rapodaca/mx/commit/42c9541d6f74fff495b5ac481bc1fe9ffe995476 42c9541d6f74fff495b5ac481bc1fe9ffe995476 2009-01-07T23:58:38-08:00 2009-01-07T23:58:38-08:00 commented out printlns 5c0505dfc810bbda9810e9200451e8a5392cef95 Richard Apodaca rapodaca@metamolecular.com 1b3a3de031c2f48710ef163762b1a55c2fd35647 Richard Apodaca rapodaca@metamolecular.com http://github.com/rapodaca/mx/commit/0793d65b660f6447201f4839f11bc412a8a32eb1 0793d65b660f6447201f4839f11bc412a8a32eb1 2009-01-07T23:38:46-08:00 2009-01-07T23:38:46-08:00 messy println output, but problem pinpointed 0ce99e74de771c6cae28a2c23d6ef0ca7179452e Richard Apodaca rapodaca@metamolecular.com d47d2c791aa8faa62b7a5b41200a404846e0e079 Richard Apodaca rapodaca@metamolecular.com http://github.com/rapodaca/mx/commit/1b3a3de031c2f48710ef163762b1a55c2fd35647 1b3a3de031c2f48710ef163762b1a55c2fd35647 2009-01-04T21:59:24-08:00 2009-01-04T21:59:24-08:00 failing test to find all cubane cycles d23140a444e1355edfd0b4263615d46749a06818 Richard Apodaca rapodaca@metamolecular.com a24d7c7d8621a2ea0b289e057844f865e9754e5e Richard Apodaca rapodaca@metamolecular.com http://github.com/rapodaca/mx/commit/d47d2c791aa8faa62b7a5b41200a404846e0e079 d47d2c791aa8faa62b7a5b41200a404846e0e079 2008-12-18T23:25:27-08:00 2008-12-18T23:25:27-08:00 test for fused ring system collapse - needed to prevent addition of non-real path 8de9e103fde7edf688dfdd6625d3a6653c39c643 Richard Apodaca rapodaca@metamolecular.com 6bf6bd2caec65cf6dc30b1264115478ff8d6f42c Richard Apodaca rapodaca@metamolecular.com http://github.com/rapodaca/mx/commit/a24d7c7d8621a2ea0b289e057844f865e9754e5e a24d7c7d8621a2ea0b289e057844f865e9754e5e 2008-12-18T01:54:00-08:00 2008-12-18T01:54:00-08:00 first working path collapse 79421056c66c55aed8f6f6a3e593a8b1340cbb4c Richard Apodaca rapodaca@metamolecular.com 692269bf8331bd6ca68e6383b58ad5712f6dab7f Richard Apodaca rapodaca@metamolecular.com http://github.com/rapodaca/mx/commit/6bf6bd2caec65cf6dc30b1264115478ff8d6f42c 6bf6bd2caec65cf6dc30b1264115478ff8d6f42c 2008-12-17T23:44:29-08:00 2008-12-17T23:44:29-08:00 test for pathedge cycle ed7875cd7e4ec135c0f0bed1895d6a1c2b4af956 Richard Apodaca rapodaca@metamolecular.com d1fe675449baba4f0643d817f897820803a12166 Richard Apodaca rapodaca@metamolecular.com http://github.com/rapodaca/mx/commit/692269bf8331bd6ca68e6383b58ad5712f6dab7f 692269bf8331bd6ca68e6383b58ad5712f6dab7f 2008-12-17T23:39:36-08:00 2008-12-17T23:39:36-08:00 test splicing cycle down to single cyclic path b97add54a0c38fa7d862ec6aab0625b972959849 Richard Apodaca rapodaca@metamolecular.com 53590e0806b84930ba82a2565f9964e8906688b6 Richard Apodaca rapodaca@metamolecular.com http://github.com/rapodaca/mx/commit/d1fe675449baba4f0643d817f897820803a12166 d1fe675449baba4f0643d817f897820803a12166 2008-12-17T23:09:54-08:00 2008-12-17T23:09:54-08:00 copyright header a9e9c8685ec2513872c0cd6c02fcecbcc132adbb Richard Apodaca rapodaca@metamolecular.com 69f6d8b29bfdc31eb405c7dbef43a14204343e2d Richard Apodaca rapodaca@metamolecular.com http://github.com/rapodaca/mx/commit/53590e0806b84930ba82a2565f9964e8906688b6 53590e0806b84930ba82a2565f9964e8906688b6 2008-12-17T23:08:23-08:00 2008-12-17T23:08:23-08:00 more splicing tests 01ba15db73cf106a4f430a54757066a671ef3d1b Richard Apodaca rapodaca@metamolecular.com 7969fb726dab33440bca85e77c1088416a24dfd6 Richard Apodaca rapodaca@metamolecular.com http://github.com/rapodaca/mx/commit/69f6d8b29bfdc31eb405c7dbef43a14204343e2d 69f6d8b29bfdc31eb405c7dbef43a14204343e2d 2008-12-17T23:04:02-08:00 2008-12-17T23:04:02-08:00 splicing head-to-tail test/impl fc6a7b7077ca8cab05a225914cc38979c7100468 Richard Apodaca rapodaca@metamolecular.com c0e6e8d2aac1cb99eb64abc8af334efad69176a7 Richard Apodaca rapodaca@metamolecular.com http://github.com/rapodaca/mx/commit/7969fb726dab33440bca85e77c1088416a24dfd6 7969fb726dab33440bca85e77c1088416a24dfd6 2008-12-17T01:29:18-08:00 2008-12-17T01:29:18-08:00 reverting to more modular system 58977e5926355fc4b02ea9b438ad9761965022ab Richard Apodaca rapodaca@metamolecular.com e3f7c14f7ec1d6a5291d4d0872d90a1129c59d2c Richard Apodaca rapodaca@metamolecular.com http://github.com/rapodaca/mx/commit/c0e6e8d2aac1cb99eb64abc8af334efad69176a7 c0e6e8d2aac1cb99eb64abc8af334efad69176a7 2008-12-16T23:53:09-08:00 2008-12-16T23:53:09-08:00 println output 64067a80d9fe3c3e86a56ff5ae1336ee0ccb966c Richard Apodaca rapodaca@metamolecular.com 4e6cc428f57fa6363ade940d95c3775ade059576 Richard Apodaca rapodaca@metamolecular.com http://github.com/rapodaca/mx/commit/e3f7c14f7ec1d6a5291d4d0872d90a1129c59d2c e3f7c14f7ec1d6a5291d4d0872d90a1129c59d2c 2008-12-16T08:34:51-08:00 2008-12-16T08:34:51-08:00 simplification of ring2 package c45bfb53b1c4206fe70b1c5b9073c175c9341486 Richard Apodaca rapodaca@metamolecular.com 520c16a238f546e12920eda9ff3733e3efc38368 Richard Apodaca rapodaca@metamolecular.com http://github.com/rapodaca/mx/commit/4e6cc428f57fa6363ade940d95c3775ade059576 4e6cc428f57fa6363ade940d95c3775ade059576 2008-12-15T23:30:13-08:00 2008-12-15T23:30:13-08:00 simplified PathGraph impl 44c62652ebc6eaca36d7679ad8b233acd7573bf8 Richard Apodaca rapodaca@metamolecular.com 3039b64e25459988102df10ec1b3530cd512f9ec Richard Apodaca rapodaca@metamolecular.com http://github.com/rapodaca/mx/commit/520c16a238f546e12920eda9ff3733e3efc38368 520c16a238f546e12920eda9ff3733e3efc38368 2008-12-15T23:26:56-08:00 2008-12-15T23:26:56-08:00 simplified PathGraph impl 4ef8103aa29c8868dd1cb4b0558212033cd070a4 Richard Apodaca rapodaca@metamolecular.com abc10514e492dbac56b1cb3d33e2cff1c4b0c4ed Richard Apodaca rapodaca@metamolecular.com http://github.com/rapodaca/mx/commit/3039b64e25459988102df10ec1b3530cd512f9ec 3039b64e25459988102df10ec1b3530cd512f9ec 2008-12-14T23:58:41-08:00 2008-12-14T23:58:41-08:00 failing getleastconnectednode test 9dd4930a6303e46a521fc2bf273badc8bcf13a94 Richard Apodaca rapodaca@metamolecular.com df5e4d8695e4a580c7bcd3c00e1541870bda0e6c Richard Apodaca rapodaca@metamolecular.com http://github.com/rapodaca/mx/commit/abc10514e492dbac56b1cb3d33e2cff1c4b0c4ed abc10514e492dbac56b1cb3d33e2cff1c4b0c4ed 2008-12-14T23:53:35-08:00 2008-12-14T23:53:35-08:00 failing getleastconnectednode test 4ccf475f6297930f96c59dd745264d8ddedc1ea5 Richard Apodaca rapodaca@metamolecular.com 295fdf31bc52a761ba8cb1d4a925ad14111a37ca Richard Apodaca rapodaca@metamolecular.com http://github.com/rapodaca/mx/commit/df5e4d8695e4a580c7bcd3c00e1541870bda0e6c df5e4d8695e4a580c7bcd3c00e1541870bda0e6c 2008-12-14T23:28:14-08:00 2008-12-14T23:28:14-08:00 refactoring for cleaner interface e3e86c5a0d94a82d0c5fa44223f8f7806a836c1e Richard Apodaca rapodaca@metamolecular.com 2b839f3d88c4304985279eb1e14b7cf83a61a7c8 Richard Apodaca rapodaca@metamolecular.com http://github.com/rapodaca/mx/commit/295fdf31bc52a761ba8cb1d4a925ad14111a37ca 295fdf31bc52a761ba8cb1d4a925ad14111a37ca 2008-12-08T23:38:31-08:00 2008-12-08T23:38:31-08:00 removing atoms from pathgraph 2f5c52aea3d4e1decb7f4b77a4e32b8cf79aea9c Richard Apodaca rapodaca@metamolecular.com 0e432038b346dbdc5778e8bf0a667367c8f86c1b Richard Apodaca rapodaca@metamolecular.com http://github.com/rapodaca/mx/commit/2b839f3d88c4304985279eb1e14b7cf83a61a7c8 2b839f3d88c4304985279eb1e14b7cf83a61a7c8 2008-12-06T23:23:02-08:00 2008-12-06T23:23:02-08:00 connect edges list to pathgraph fd29a6f5b061525d6916632bb944c928e620febd Richard Apodaca rapodaca@metamolecular.com 32d0079e2dda400d76b2474e49288b39f6ac18fc Richard Apodaca rapodaca@metamolecular.com http://github.com/rapodaca/mx/commit/0e432038b346dbdc5778e8bf0a667367c8f86c1b 0e432038b346dbdc5778e8bf0a667367c8f86c1b 2008-12-06T23:07:49-08:00 2008-12-06T23:07:49-08:00 pathedge can create a loop by collapsing six edges 39fd0319aa4bef249234013d4e1c758fd0e59bd9 Richard Apodaca rapodaca@metamolecular.com 6aa4ca765dc67519d2c8426a5f1020539cd46ce4 Richard Apodaca rapodaca@metamolecular.com http://github.com/rapodaca/mx/commit/32d0079e2dda400d76b2474e49288b39f6ac18fc 32d0079e2dda400d76b2474e49288b39f6ac18fc 2008-12-06T22:09:42-08:00 2008-12-06T22:09:42-08:00 pathedge can join two instances f6553a27088408a07a0c4f2ade9c55975cbe5445 Richard Apodaca rapodaca@metamolecular.com a38919a4258ef58cc5775c96c59eb17b06200c0d Richard Apodaca rapodaca@metamolecular.com http://github.com/rapodaca/mx/commit/6aa4ca765dc67519d2c8426a5f1020539cd46ce4 6aa4ca765dc67519d2c8426a5f1020539cd46ce4 2008-12-05T01:01:06-08:00 2008-12-05T01:01:06-08:00 initial test/impl for pathedge 4c52b6f2e45e6a7a5db007f43bc96282ba3c30f9 Richard Apodaca rapodaca@metamolecular.com 3f1b84282dcfbed819236a196c85e2dbce153459 Richard Apodaca rapodaca@metamolecular.com http://github.com/rapodaca/mx/commit/a38919a4258ef58cc5775c96c59eb17b06200c0d a38919a4258ef58cc5775c96c59eb17b06200c0d 2008-12-04T01:16:33-08:00 2008-12-04T01:16:33-08:00 first failing test for pgraph cbd0cb908487069ea0453afaa7d8d59d3348296e Richard Apodaca rapodaca@metamolecular.com e540d54de2503402a062b6513a5a2e63dd556885 Richard Apodaca rapodaca@metamolecular.com http://github.com/rapodaca/mx/commit/3f1b84282dcfbed819236a196c85e2dbce153459 3f1b84282dcfbed819236a196c85e2dbce153459 2008-12-04T01:00:05-08:00 2008-12-04T01:00:05-08:00 first failing test/implemention of ring finder. d8c068b83554aeb1a34a30f6eb2cfa7ec67bb725 Richard Apodaca rapodaca@metamolecular.com 371841c9ab43405ec5076ff37430251e607f8ed9 Rich Apodaca rapodaca@metamolecular.com http://github.com/rapodaca/mx/commit/e540d54de2503402a062b6513a5a2e63dd556885 e540d54de2503402a062b6513a5a2e63dd556885 2008-12-03T07:52:03-08:00 2008-12-03T07:52:03-08:00 updated README ea4652c81c131856a8cff3262188a1d6bbb0005f Rich Apodaca rapodaca@metamolecular.com 1b7564065c888ea616b68f7404c0564d746753c6 Richard Apodaca rapodaca@metamolecular.com http://github.com/rapodaca/mx/commit/371841c9ab43405ec5076ff37430251e607f8ed9 371841c9ab43405ec5076ff37430251e607f8ed9 2008-12-03T01:26:30-08:00 2008-12-03T01:26:30-08:00 static method to read SMILES 0373dcbf755ac67991b636ce5786cc72f2e9faa5 Richard Apodaca rapodaca@metamolecular.com