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openbabel
We're on a mission to speak the many languages of chemical data
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Host: opensource -
https://opencollective.com/openbabel
- Code: https://github.com/openbabel/openbabel
github.com/openbabel/openbabel - ea659d1ee3506ea8db9093c71e5be29e72883448 authored almost 17 years ago
github.com/openbabel/openbabel - a093a951ce208ad4af627648bc3f5092f6e13a56 authored almost 17 years ago
github.com/openbabel/openbabel - c16ef5b6460991cf12e10691866c1683119a2c2e authored almost 17 years ago
* scripts/ruby/extconf.rb: Reworked the mkmf fix to be more
generally applicable...
* src/data.cpp (OBResidueData::AssignBonds): For pre-defined
residues, do not che...
github.com/openbabel/openbabel - 9363e2e8bcba7c3caacdd5a9c33c208da9d248dc authored almost 17 years ago
* scripts/ruby/extconf.rb: Fixed an error that had Ruby 1.8.6
using gcc to compile and link th...
github.com/openbabel/openbabel - 24ccf30c1bc7737a361faef58fc128e02965db51 authored almost 17 years ago
github.com/openbabel/openbabel - 03cf15414d0da5101ffa24ea243d65dc4a4bf3fa authored about 17 years ago
github.com/openbabel/openbabel - 6cb96812df5243c7d9c09d1a084ca1d16e0f7066 authored about 17 years ago
src/obutil.cpp, src/ring.cpp, src/atom.cpp,
src/forcefields/forcefielduff.cpp,
...
comparison with atom indexes.
* include/openbabel/plugin.h: Remove unused parame...
github.com/openbabel/openbabel - e3b0147548dac1e5a4b05e98e051b2c075695c00 authored about 17 years agogithub.com/openbabel/openbabel - 530eb779321c61f732fa708c77dfa10ad932a673 authored about 17 years ago
* src/formats/yasaraformat.cpp: replaced const char* by string.
github.com/openbabel/openbabel - 69bd11beb73e3d404f502b212e2238e38f2acd69 authored about 17 years agogithub.com/openbabel/openbabel - 17d65de187693240531aaf14e183f3b4885dc099 authored about 17 years ago
reading/writing to Gaussian Z-matrix files. PR#1863673 and #1696776.
github.com/openbabel/openbabel - a41371a323eb205d61023ee8dd09537d061eccb8 authored about 17 years ago substrings go to the end of the string. This prevents problems on
extensions like...
as const as well.
github.com/openbabel/openbabel - 26f6f6b4de2105bfefc054eafbb4038e3207f078 authored about 17 years ago* src/math/spacegroup.cpp: fixed all g++ warnings.
github.com/openbabel/openbabel - 6d7a2b5e972459487e3cfb7ec364a5441cbf8a94 authored about 17 years agogithub.com/openbabel/openbabel - 72b9f5011daa49f7b7f2d9e9362f9ced4e77b8f4 authored about 17 years ago
* include/openbabel/atom.h: replace char* by const char* where
appropriate to get rid of the d...
* src/formats/cifformat.cpp: don't try to find he group when there
is no symmetry related data...
github.com/openbabel/openbabel - 4767234f071f069192ef122395e0a5d055738235 authored about 17 years ago
github.com/openbabel/openbabel - 18158e7360daacc5256b997ce5012a95990c7839 authored about 17 years ago
github.com/openbabel/openbabel - c6b8d931dfffee745030c4c8c9aa442934b3a60f authored about 17 years ago
* src/math/spacegroup.cpp: accept white spaces in transforms
descriptions in cif files. Fixes ...
github.com/openbabel/openbabel - b16a2b868449ca54848e94bea1e3f04c489cf2e9 authored about 17 years ago
github.com/openbabel/openbabel - ee9692fb1b91dd23e1315f71d915234ae3c57786 authored about 17 years ago
Updated to use plugin descriptors. Changed to create a single instance
of plugin descriptors an...
molecule in a multi-molecule file.
github.com/openbabel/openbabel - 5979664d02f81c17ccbda96a4f0fe0543aff1f9c authored about 17 years agogithub.com/openbabel/openbabel - eb0050dbfe44f112d340ba6380e8dd7fcbf6ce35 authored about 17 years ago
* include/openbabel/forcefield.h, plugin.h: Documentation fixes
* src/bitvec.cpp: Documentatio...
github.com/openbabel/openbabel - 91d7c394c5976a45dbbcd210d8f25bb5adc3731e authored about 17 years ago
github.com/openbabel/openbabel - 0a34b924d042095496a627718b69cace850425fa authored about 17 years ago
github.com/openbabel/openbabel - 69b555fdfbabd5b9062218445cc87404519307a5 authored about 17 years ago
by Andrew Dalke. PR#1827795.
* src/formats/cacheformat.cpp: Fix incorrect chemic...
github.com/openbabel/openbabel - 6d3438426a0e23b1886e4d2c01aa961951964fb7 authored about 17 years agogithub.com/openbabel/openbabel - bde24200756dcb9dec83dd47a9831d69b7f4ea27 authored about 17 years ago
(libopenbabel_la_SOURCES): Removed filters.cpp, gen3d.cpp,
smartsdescriptors.cpp ...
github.com/openbabel/openbabel - b24ed46d926fb365fcd470af40273d15a712a018 authored about 17 years ago
github.com/openbabel/openbabel - 26f76053b751ba6a5456227df5d309c6096a78ee authored about 17 years ago
github.com/openbabel/openbabel - ccf91ae83140d18bdd62f825947393d2df8dd35c authored about 17 years ago
github.com/openbabel/openbabel - b928784265162df244db16a250770e9a289a0ff5 authored about 17 years ago
github.com/openbabel/openbabel - bd2aaa4a90a169ed1633b2eae8a8c80d40359f29 authored about 17 years ago
github.com/openbabel/openbabel - e98740557faa5e9174c96fc8c6d0e47ef98e0b76 authored about 17 years ago
github.com/openbabel/openbabel - 5fbe44634e683cc1c844d3ffe45d0e5a3a7805bc authored about 17 years ago
bashism.
github.com/openbabel/openbabel - 70b9f2f4079adaa39e696fb7ec4d8aba22afcb63 authored about 17 years agoatom number rather than an element symbol in the first column.
github.com/openbabel/openbabel - adfb881e490790895fdd44368ebef42a2bf0f017 authored about 17 years ago
* src/formats/pdbformat.cpp: fix crash [#1846728].
* src/math/spacegroup.cpp: add missing header.
method to define if full analytical gradients are implemented for
a force field. ...
github.com/openbabel/openbabel - e2d4d652d126aebc4230a789b6117fbab5b785e4 authored about 17 years ago
github.com/openbabel/openbabel - e03459646d1c11fead65cad3de83628a4258a438 authored about 17 years ago
github.com/openbabel/openbabel - 646a7dec4775f554ab1b4fa4854b7b79be98bbcf authored about 17 years ago
github.com/openbabel/openbabel - 06b0b975161063346a7dbd87a96188b203bf3755 authored about 17 years ago
interactions. H-Bond donor/acceptor reactions were not handled
correctly.
wing atoms are not the same atom. This occurs in 3-membered rings.
* src/forcefi...
github.com/openbabel/openbabel - 01ac5a46e8f8e23195a55e9a52a02c7da283d124 authored about 17 years agogithub.com/openbabel/openbabel - a22e178f867eeba05f01392866f8b5ff673bfdce authored about 17 years ago
github.com/openbabel/openbabel - bff46509419e621d30c76a6f65cdd66991344470 authored about 17 years ago
* include/openbabel/base.h: add missing headers, see debian bug #455170.
* include/openbabel/d...
github.com/openbabel/openbabel - 098ca68a627477407253d74e48ac0215c14b2d31 authored about 17 years ago
github.com/openbabel/openbabel - 1b690b79cf8f3c0ccf89aa712750cde4ef3edfcc authored about 17 years ago
reading past the end of the file.
github.com/openbabel/openbabel - 1af78f3fce997a201b3f7f258c44b9cbf5139d7d authored about 17 years agoin Fe, Co, Ni, Cu only.)
github.com/openbabel/openbabel - 31df1667ed64bb77cbbeea06dd8f2921e009f665 authored about 17 years agogithub.com/openbabel/openbabel - 2c3602ae65b1042ed8dd4ae786e3348765ba8b66 authored about 17 years ago
github.com/openbabel/openbabel - f2b609d0f69e3f8b630cd55b1fee1b0dfb66b656 authored about 17 years ago
github.com/openbabel/openbabel - 7a3a5c50c1e4b84175906a33da5c4704eee79c27 authored about 17 years ago
github.com/openbabel/openbabel - 106363bb43023306ec336e3029bf5326bda696f1 authored about 17 years ago
MM2 forcefield from building.
github.com/openbabel/openbabel - 659c4da08c660b4a43ae7b7015ac2e1893f1af5a authored about 17 years agogroup symmetry and eventually write newly "symmetrized" coordinates.
github.com/openbabel/openbabel - 87651e8caebed4d42818024dd66e4922eaea07bf authored about 17 years ago wrap S. Patchkovskii's brute-force 3D point group symmetry
code. Still needs som...
github.com/openbabel/openbabel - 6e7bd2459648c72c9ad904c8de1ea605ef2c5a2e authored about 17 years ago
github.com/openbabel/openbabel - c006a206844e205fba3d52b02913d2cd2137bcfa authored about 17 years ago
github.com/openbabel/openbabel - 43ddc1b9a261108e148e61633f2687847c0273dd authored about 17 years ago
documents bit vectors.
github.com/openbabel/openbabel - 73c84180f2f98bf6a4200500af6c93e94639efc0 authored about 17 years agogithub.com/openbabel/openbabel - c05bfcdd5cffab215bbfa82e51093f75de470607 authored about 17 years ago
github.com/openbabel/openbabel - caa84a4e4249c99b0948c4e7d632fccdf1217894 authored about 17 years ago
github.com/openbabel/openbabel - be731218854d537974c35bf8f13e5f7f4467fe58 authored about 17 years ago
needed, so I removed it again. While debugging this I maded some changed to tor = 0.0, this is ch...
github.com/openbabel/openbabel - 47c849e9efc70c34074de826a5909b8a93971e11 authored about 17 years ago to optionally request no chain perception. Useful in
builders/editors (e.g., Avog...
molecules with no residues.
github.com/openbabel/openbabel - 1977287d21e5086ad163f760b8779ad5e90daa10 authored about 17 years agogithub.com/openbabel/openbabel - fceea1e50f016aa5a379dba67ac6edeac9b00f53 authored about 17 years ago
github.com/openbabel/openbabel - f3275949e484fd14be7a6fbfec38bb495150e699 authored about 17 years ago
github.com/openbabel/openbabel - f8215a0240ef4e359416bc9b62a095e21f3795ba authored about 17 years ago
outside of the source tree.
github.com/openbabel/openbabel - 9a5b3c2436bc8817a4b67a2dda193950ffc9a275 authored about 17 years agogithub.com/openbabel/openbabel - dbdb52bed4015f2644c5cd31466eda1fa4bf77c2 authored about 17 years ago
github.com/openbabel/openbabel - 68c9e83e3a75a989a8cbba6a756291fa6b6a61ad authored about 17 years ago
github.com/openbabel/openbabel - 8d01869b8475373441a8781e127a65d24ef88713 authored about 17 years ago
github.com/openbabel/openbabel - 0b563cc91b68892af72120e1520d9ec457d75bc4 authored about 17 years ago
github.com/openbabel/openbabel - cdc0d092d570a51375ddce6856f10ee55b0b3f19 authored about 17 years ago
github.com/openbabel/openbabel - dc6f23a64a6bd4d8864a6d927d15950f7c12fc6b authored about 17 years ago
github.com/openbabel/openbabel - 1b2ed36a68c4c3464995328ec4ed64284ea7a497 authored about 17 years ago
-cg is specified. (Explosions seem to occur more often with CG for me.)
github.com/openbabel/openbabel - 37dc30a503ad9109fd8c6feca1e5c7cc769bd897 authored about 17 years agoper Tim's reference.
* src/forcefields/forcefielduff.cpp: Use it.
github.com/openbabel/openbabel - 9980eec85425844afe1b5d4c92af330e66768fc6 authored about 17 years agogithub.com/openbabel/openbabel - cdc925751fddddbca1fdc39b3cbec6760368f5a9 authored about 17 years ago
github.com/openbabel/openbabel - 4733f3a959d4e090607daa2fe2c4d2788c366e2c authored about 17 years ago
github.com/openbabel/openbabel - 470d47ca460785f03f5cb8acd6b93e0b1185e98d authored about 17 years ago
github.com/openbabel/openbabel - 974d95f4deb81151135d40db0b4368a42e44e827 authored about 17 years ago
github.com/openbabel/openbabel - 7c8cdba60b12330d32f4abe45d61372a06a4942f authored about 17 years ago
github.com/openbabel/openbabel - 9617e46d9ffa89c7f02f2e39fba17dbff6fa6a02 authored about 17 years ago
github.com/openbabel/openbabel - 6bf58c3f233e66c02a373c8a334761ef8c851958 authored about 17 years ago
babel -Hall doesn't work though - there are no formats recognized.
github.com/openbabel/openbabel - 229c5324b40900846db5a9b9a4313d1ea549084a authored about 17 years ago