a62726851925ce573029af506722a445f7a107c0 Richard Apodaca rapodaca@metamolecular.com http://github.com/rapodaca/mx/commit/a8d22865925cc93fd1aed0dd138db9e2e2fa9af0 a8d22865925cc93fd1aed0dd138db9e2e2fa9af0 2009-06-25T23:25:39-07:00 2009-06-25T23:25:39-07:00 pathwriter takes list of aromatic atoms - failing tests for now 9e87d97cc81e65dbb853f8f3fdde732f0fdcb616 Richard Apodaca rapodaca@metamolecular.com 9fe6c85232699d22f176ad9ef465c01b4ac27e02 Rich Apodaca rapodaca@metamolecular.com http://github.com/rapodaca/mx/commit/a62726851925ce573029af506722a445f7a107c0 a62726851925ce573029af506722a445f7a107c0 2009-06-25T21:58:04-07:00 2009-06-25T21:58:04-07:00 started converting pathwriter tests to mockito 42ed10fe7c26caac6cf9cd171bab92ad19edf16c Rich Apodaca rapodaca@metamolecular.com 299788d70fc6157e09017d7254f73cf905b6d374 Rich Apodaca rapodaca@metamolecular.com http://github.com/rapodaca/mx/commit/9fe6c85232699d22f176ad9ef465c01b4ac27e02 9fe6c85232699d22f176ad9ef465c01b4ac27e02 2009-06-25T18:43:25-07:00 2009-06-25T18:43:25-07:00 added ringfilter, tests. added copyright notices 7424de2d4e84539cc74ac4ef9deacd2cf4d3a3d7 Rich Apodaca rapodaca@metamolecular.com 2267898ee10d4dc2f58ce308cbccf7fa832972c5 Rich Apodaca rapodaca@metamolecular.com http://github.com/rapodaca/mx/commit/299788d70fc6157e09017d7254f73cf905b6d374 299788d70fc6157e09017d7254f73cf905b6d374 2009-06-24T15:25:34-07:00 2009-06-24T15:25:34-07:00 removed unneeded class 313a7bf891aa4a2925b89875cf4a088486ec81c6 Rich Apodaca rapodaca@metamolecular.com 5918ce89326470581e3f06b09088a56baebc49a7 Rich Apodaca rapodaca@metamolecular.com http://github.com/rapodaca/mx/commit/2267898ee10d4dc2f58ce308cbccf7fa832972c5 2267898ee10d4dc2f58ce308cbccf7fa832972c5 2009-06-24T15:18:16-07:00 2009-06-24T15:18:16-07:00 added passing CSC > CS(=O)C test 7bb49ab2d932e86c4593662dc48358188795830a Rich Apodaca rapodaca@metamolecular.com a98bbcc932786d218c9f358d7ef2c11eb0831cf1 Rich Apodaca rapodaca@metamolecular.com http://github.com/rapodaca/mx/commit/5918ce89326470581e3f06b09088a56baebc49a7 5918ce89326470581e3f06b09088a56baebc49a7 2009-06-24T15:02:30-07:00 2009-06-24T15:02:30-07:00 eliminated minimum connections, min/max unsaturation from defaultatommatcher e99b76d576ab4995142bc4e801b8d46e579ff247 Rich Apodaca rapodaca@metamolecular.com ecaf46679cbd995dcc15e043dc00adb3bd045988 Rich Apodaca rapodaca@metamolecular.com http://github.com/rapodaca/mx/commit/a98bbcc932786d218c9f358d7ef2c11eb0831cf1 a98bbcc932786d218c9f358d7ef2c11eb0831cf1 2009-06-24T14:31:52-07:00 2009-06-24T14:31:52-07:00 added mockito, tests for defaultstate 800be0ccbc4c3806c21f6028a35ed0937dbd9050 Rich Apodaca rapodaca@metamolecular.com 9a301dc733dfa042d169c9c0f37f342319697fab Rich Apodaca rapodaca@metamolecular.com http://github.com/rapodaca/mx/commit/ecaf46679cbd995dcc15e043dc00adb3bd045988 ecaf46679cbd995dcc15e043dc00adb3bd045988 2009-06-24T11:35:49-07:00 2009-06-24T11:35:49-07:00 implemented bond matching in defaultstate 2c5ef301b5cc8082033b26a226ef9f24d1816c45 Rich Apodaca rapodaca@metamolecular.com aaf83bf7641c6974378c2c79a333818368bb2148 Rich Apodaca rapodaca@metamolecular.com http://github.com/rapodaca/mx/commit/9a301dc733dfa042d169c9c0f37f342319697fab 9a301dc733dfa042d169c9c0f37f342319697fab 2009-06-24T08:58:39-07:00 2009-06-24T08:58:39-07:00 eliminated query2 package, added BondMatcher to Edge 6f25fe7893f4a66999edd77577abf2b4ee90fc52 Rich Apodaca rapodaca@metamolecular.com d2312f33e7eae4064b79a5156642656ce14fd1b9 Richard Apodaca rapodaca@metamolecular.com http://github.com/rapodaca/mx/commit/aaf83bf7641c6974378c2c79a333818368bb2148 aaf83bf7641c6974378c2c79a333818368bb2148 2009-06-24T08:15:11-07:00 2009-06-24T08:15:11-07:00 new default atom/bond matcher tests/impl 18c96a3157ff3227a90dc024bc0dd7c4163b0a24 Richard Apodaca rapodaca@metamolecular.com f89cd3b7433b707f1e5688648deaa2380a0dac44 Rich Apodaca rapodaca@metamolecular.com http://github.com/rapodaca/mx/commit/d2312f33e7eae4064b79a5156642656ce14fd1b9 d2312f33e7eae4064b79a5156642656ce14fd1b9 2009-06-22T09:18:40-07:00 2009-06-22T09:18:40-07:00 added imine->amine map test 215f9dacbb1000730dfece695df30e5f34b880f5 Rich Apodaca rapodaca@metamolecular.com 59791ec20a197c4a0800afa97449a7e0c82c783d Rich Apodaca rapodaca@metamolecular.com http://github.com/rapodaca/mx/commit/f89cd3b7433b707f1e5688648deaa2380a0dac44 f89cd3b7433b707f1e5688648deaa2380a0dac44 2009-06-18T14:26:16-07:00 2009-06-18T14:26:16-07:00 updated readme 61764a020ebdafb77dd969306df841c2cabb7cd9 Rich Apodaca rapodaca@metamolecular.com 447181b6f8b678d5f0e4cd9db842b372ce1d3b8b Rich Apodaca rapodaca@metamolecular.com http://github.com/rapodaca/mx/commit/59791ec20a197c4a0800afa97449a7e0c82c783d 59791ec20a197c4a0800afa97449a7e0c82c783d 2009-06-18T06:14:06-07:00 2009-06-18T06:14:06-07:00 test for blocked benzaldehyde X-> benzoic acid 41b3f4eede0c9ebff9aaf52947e7cecb28f815b6 Rich Apodaca rapodaca@metamolecular.com f73f332d4bdf1a8e3cf315ee6d36be221fd2b2b4 Rich Apodaca rapodaca@metamolecular.com http://github.com/rapodaca/mx/commit/447181b6f8b678d5f0e4cd9db842b372ce1d3b8b 447181b6f8b678d5f0e4cd9db842b372ce1d3b8b 2009-06-17T19:03:44-07:00 2009-06-17T19:03:44-07:00 Added fingerprint support/tests. Closes #8 0b5ffd9f50c3a61ba65d2595edb5b7f19dd751e0 Rich Apodaca rapodaca@metamolecular.com c647ea431eca93858828f75d15c0b893ea3194ad Richard Apodaca rapodaca@metamolecular.com http://github.com/rapodaca/mx/commit/f73f332d4bdf1a8e3cf315ee6d36be221fd2b2b4 f73f332d4bdf1a8e3cf315ee6d36be221fd2b2b4 2009-06-17T06:14:19-07:00 2009-06-17T06:14:19-07:00 attempt fix for hexane->cyclohexane a65595ceb20b54750697513c7d27e6d1523c0447 Richard Apodaca rapodaca@metamolecular.com 87163e82f3f299cb8c723594a2663669c072f4a1 Rich Apodaca rapodaca@metamolecular.com http://github.com/rapodaca/mx/commit/c647ea431eca93858828f75d15c0b893ea3194ad c647ea431eca93858828f75d15c0b893ea3194ad 2009-06-16T21:51:41-07:00 2009-06-16T21:51:41-07:00 fingerprint test/impl and supporting changes 251222935c6ccb7d77964c214c965d8a32c315d8 Rich Apodaca rapodaca@metamolecular.com 92de55b7e3c1bb256a3c61404fe6bc0945f8d3af Rich Apodaca rapodaca@metamolecular.com http://github.com/rapodaca/mx/commit/87163e82f3f299cb8c723594a2663669c072f4a1 87163e82f3f299cb8c723594a2663669c072f4a1 2009-06-16T17:03:29-07:00 2009-06-16T17:03:29-07:00 align test names with current class names e467b1f25aadd6b60f1b63eac4369fbb96d4b581 Rich Apodaca rapodaca@metamolecular.com 66a98a380489daada54a1e562766822edd41c2ae e3d17ba863cf48b6f13f97ecc840588ff952c604 Rich Apodaca rapodaca@metamolecular.com http://github.com/rapodaca/mx/commit/92de55b7e3c1bb256a3c61404fe6bc0945f8d3af 92de55b7e3c1bb256a3c61404fe6bc0945f8d3af 2009-06-16T16:59:05-07:00 2009-06-16T16:59:05-07:00 Merge branch 'issue-4' a12d48381cc6f5653b9504c9273d5620cfefdf76 Rich Apodaca rapodaca@metamolecular.com 3014cdcf566cb109862b86eafc422b1e56c3b21f Rich Apodaca rapodaca@metamolecular.com http://github.com/rapodaca/mx/commit/e3d17ba863cf48b6f13f97ecc840588ff952c604 e3d17ba863cf48b6f13f97ecc840588ff952c604 2009-06-16T16:58:16-07:00 2009-06-16T16:58:16-07:00 TemplateCompiler impl/tests. Closes #4 a12d48381cc6f5653b9504c9273d5620cfefdf76 Rich Apodaca rapodaca@metamolecular.com 05e5fc6a4d350ff8b253d40d7e61595e5c541cda Rich Apodaca rapodaca@metamolecular.com http://github.com/rapodaca/mx/commit/3014cdcf566cb109862b86eafc422b1e56c3b21f 3014cdcf566cb109862b86eafc422b1e56c3b21f 2009-06-16T13:10:20-07:00 2009-06-15T19:18:18-07:00 commented out tests for failing code :-( 4a15bff1cf184455b30b42e4cf41e12086bc9505 Rich Apodaca rapodaca@metamolecular.com ac9a83762e85363114620cc467b2f2a7e53cb08f Rich Apodaca rapodaca@metamolecular.com http://github.com/rapodaca/mx/commit/05e5fc6a4d350ff8b253d40d7e61595e5c541cda 05e5fc6a4d350ff8b253d40d7e61595e5c541cda 2009-06-16T13:02:07-07:00 2009-06-15T16:50:34-07:00 foober converts molecule into query 4e80ebd596641d68ad8455cde3499b46824a07c1 Rich Apodaca rapodaca@metamolecular.com c12e984f78078aac5a4b9371a6b5ea38bf9acf91 Rich Apodaca rapodaca@metamolecular.com http://github.com/rapodaca/mx/commit/ac9a83762e85363114620cc467b2f2a7e53cb08f ac9a83762e85363114620cc467b2f2a7e53cb08f 2009-06-16T13:02:07-07:00 2009-06-15T16:50:27-07:00 foober converts molecule into query 452d39b4326a2631a327c6eb5076c201598d4099 Rich Apodaca rapodaca@metamolecular.com a0d6c0803c3e32ecfa2ac2de280ec2281ae772f8 Rich Apodaca rapodaca@metamolecular.com http://github.com/rapodaca/mx/commit/c12e984f78078aac5a4b9371a6b5ea38bf9acf91 c12e984f78078aac5a4b9371a6b5ea38bf9acf91 2009-06-16T13:02:07-07:00 2009-06-15T13:37:35-07:00 added reducer, tests + started mapper test 8e5804fbc04f973cd4d223162c0ee08d2364ad9e Rich Apodaca rapodaca@metamolecular.com 595d27b5125b9415d7c558e28747031fe813efa7 Rich Apodaca rapodaca@metamolecular.com http://github.com/rapodaca/mx/commit/a0d6c0803c3e32ecfa2ac2de280ec2281ae772f8 a0d6c0803c3e32ecfa2ac2de280ec2281ae772f8 2009-06-16T13:02:07-07:00 2009-06-13T10:15:22-07:00 testenv target builds test environment for quick testing a bug submission 2f9c402355e23bc31cfb53c8312bd776f7a698f9 Rich Apodaca rapodaca@metamolecular.com 0ab38bada2921c024a2abd159f8bf7be74796007 Rich Apodaca rapodaca@metamolecular.com http://github.com/rapodaca/mx/commit/595d27b5125b9415d7c558e28747031fe813efa7 595d27b5125b9415d7c558e28747031fe813efa7 2009-06-16T13:02:07-07:00 2009-06-13T10:15:13-07:00 testenv target builds test environment for quick testing a bug submission 0c76f9883480c095f58138996cd33b69d6ede969 Rich Apodaca rapodaca@metamolecular.com 00b9b4e8ee0627a8a4a965cebe510ecb50a5d6cd Richard Apodaca rapodaca@metamolecular.com http://github.com/rapodaca/mx/commit/0ab38bada2921c024a2abd159f8bf7be74796007 0ab38bada2921c024a2abd159f8bf7be74796007 2009-06-16T12:18:12-07:00 2009-06-16T12:13:01-07:00 changed matching concept from valence to unsaturation. Closes #6. e087addf71ec61f821eb11764fbca770f05bac73 Richard Apodaca rapodaca@metamolecular.com cf3e28b1208744e00bea91dc67ea92b6a68615d0 Rich Apodaca rapodaca@metamolecular.com http://github.com/rapodaca/mx/commit/00b9b4e8ee0627a8a4a965cebe510ecb50a5d6cd 00b9b4e8ee0627a8a4a965cebe510ecb50a5d6cd 2009-06-13T12:56:05-07:00 2009-06-13T12:56:05-07:00 Molfile output comment now has mx name and url. Closes #3 30fdc86f580c9576fa60f63fb65d635b2dabd5b3 Rich Apodaca rapodaca@metamolecular.com a00365b227fc1c810b91cb19671cbf60b1443d47 Rich Apodaca rapodaca@metamolecular.com http://github.com/rapodaca/mx/commit/cf3e28b1208744e00bea91dc67ea92b6a68615d0 cf3e28b1208744e00bea91dc67ea92b6a68615d0 2009-06-13T12:44:39-07:00 2009-06-13T12:44:39-07:00 Atom of copied molecule returns correct index. Closes #2 af42d6e704d40c3e8e6aded4159701e8aead9e33 Rich Apodaca rapodaca@metamolecular.com a4730abd91bc1cfded1b01e188e75c8536fa0592 Rich Apodaca rapodaca@metamolecular.com http://github.com/rapodaca/mx/commit/a00365b227fc1c810b91cb19671cbf60b1443d47 a00365b227fc1c810b91cb19671cbf60b1443d47 2009-06-13T12:40:19-07:00 2009-06-13T12:40:19-07:00 removed unused test db8967a49a47d8084bb04b6f4635b531617a1876 Rich Apodaca rapodaca@metamolecular.com 8d8b803c2f64ba5708ce0928bfeefebbcf4e1c80 Rich Apodaca rapodaca@metamolecular.com http://github.com/rapodaca/mx/commit/a4730abd91bc1cfded1b01e188e75c8536fa0592 a4730abd91bc1cfded1b01e188e75c8536fa0592 2009-06-13T12:37:56-07:00 2009-06-13T12:37:56-07:00 Atom of copied molecule returns correct index. Closes #1 e39f1bbf5817b4c3ee609dc428bc9ba35ba832bf Rich Apodaca rapodaca@metamolecular.com