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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
Fix search of coordinate system in Gaussian
github.com/openbabel/openbabel - 125cb0111ba615449b21363576d0ffefa9321a15 authored over 2 years ago by Geoff Hutchison <[email protected]>fix verbose stdout write of GetConformers
github.com/openbabel/openbabel - 59daa945fa998264cf6cec14dbaf0664e1d847ce authored over 2 years ago by Geoff Hutchison <[email protected]>verbose flag in OBForceField for all stdout writes
github.com/openbabel/openbabel - e5172d2774a0c75d82210c14007817a59b3aa802 authored over 2 years ago by Geoff Hutchison <[email protected]>Initial support for Avogadro's ChemicalJSON (.cjson)
github.com/openbabel/openbabel - f3b9783b155cd158d7dde8b230a9381df4ab6c96 authored over 2 years ago by Geoff Hutchison <[email protected]>Fix CMake config install location on Windows
github.com/openbabel/openbabel - a512973b12308a32261a3c4d1d2af0d0a6747590 authored over 2 years ago by Geoff Hutchison <[email protected]>Fix for ammonium xyz parsing.
github.com/openbabel/openbabel - eb034d2f266e0780415674689bb22ff0f0417c37 authored over 2 years ago by Geoff Hutchison <[email protected]>Supports atoms / bonds, coordinate sets, vibrations and charges
Signed-off-by: Geoff Hutchison ...
github.com/openbabel/openbabel - 4b9ef350d73733033e6fde0d345a74252ed2e0d1 authored over 2 years ago by Geoff Hutchison <[email protected]>Separate issue templates [skip ci]
github.com/openbabel/openbabel - ea4710f04120df713a6806ffb56baae29f16f58f authored over 2 years ago by Geoff Hutchison <[email protected]>github.com/openbabel/openbabel - acb6ce906179b442efb410753c9504c2925617f7 authored over 2 years ago by Marcin Szleper <[email protected]>
github.com/openbabel/openbabel - 45e4f00fe677412ddb497906c6dea444dabb3f48 authored over 2 years ago by Marcin Szleper <[email protected]>
github.com/openbabel/openbabel - 49dc44e3a82bdd4eb624cd2d439c7328f9e9d2f1 authored over 2 years ago by Marcin Szleper <[email protected]>
github.com/openbabel/openbabel - 0f4af753d466d9c548da09e50794d5c065a61aaf authored over 2 years ago by Eisuke Kawashima <[email protected]>
github.com/openbabel/openbabel - 7488cec43e34a51ba4a8439bb65a27590e07f3a2 authored over 2 years ago by Eisuke Kawashima <[email protected]>
https://peps.python.org/pep-3151/
github.com/openbabel/openbabel - 77530fb0aad7f8a52eaa7321aef50a27efb3e83b authored over 2 years ago by Eisuke Kawashima <[email protected]>github.com/openbabel/openbabel - 916d4f95902d72a5458241c473166f2a8e5df922 authored over 2 years ago by Eisuke Kawashima <[email protected]>
LIB_INSTALL_DIR is 'bin' on Windows, resulting in an unsuitable install location
Instead use th...
github.com/openbabel/openbabel - 41c0c157fb16f08a67a3fedf4638c725f74a5712 authored over 2 years ago by Nicolas Fella <[email protected]>github.com/openbabel/openbabel - d994b40b9725781c252633a7faf2f167ae6cb2e8 authored over 2 years ago by Qing-Dong Wang <[email protected]>
github.com/openbabel/openbabel - efe7bdaaefb0c389d37e3b120bb21aac58f8c8b9 authored almost 3 years ago by Sebastian Wellig <[email protected]>
github.com/openbabel/openbabel - d6eaced9f83994e387422eb70d3e633dbe928aec authored almost 3 years ago by Noel O'Boyle <[email protected]>
github.com/openbabel/openbabel - da67a871aeb8a7788cd136c49c719e87b530f961 authored almost 3 years ago by Noel O'Boyle <[email protected]>
github.com/openbabel/openbabel - f23fc59f625746a760cf1d8c4915448d46f97d5e authored about 3 years ago by Fredrik Wallner <[email protected]>
Fix typo
github.com/openbabel/openbabel - f3ed2a9a5166dbd3b9ce386e636a176074a6c34c authored over 3 years ago by Geoff Hutchison <[email protected]>Add missing #
github.com/openbabel/openbabel - e9bb6142a4637221073c4506ac1133e9bebbff0f authored over 3 years ago by Geoff Hutchison <[email protected]>
When all atoms were assigned and there were still unassigned double bonds left,
a random bond wa...
github.com/openbabel/openbabel - a9b40d9733cafac98b6f4c593567ababb8c8969b authored over 3 years ago by Christian Clauss <[email protected]>
github.com/openbabel/openbabel - 3a4a11a66f52ee146ae4d0e2583e0f3e328d6f69 authored over 3 years ago by Christian Clauss <[email protected]>
They had this in the paper `[O]=C(C)[A#X]` which translates to [O]=[CH0](C)[A;!#6]. # was missing
github.com/openbabel/openbabel - c77136439aa5fff14ee0d1cfc1141ba1fed84dbf authored over 3 years ago by Arso <[email protected]>
Not all istream implementations support tell/seek so use peek when
consuming blank lines.
https://docs.github.com/en/communities/using-templates-to-encourage-useful-issues-and-pull-reque...
github.com/openbabel/openbabel - 860853b4fa7dbdf1710fab4593d1b051100aa3e5 authored over 3 years ago by Eisuke Kawashima <[email protected]>github.com/openbabel/openbabel - 74a000f30f8d2b21f6ef4e17fa55ce4d00d24af8 authored over 3 years ago by Eisuke Kawashima <[email protected]>
github.com/openbabel/openbabel - 2b2ac7464d900f57e5b7a50e9eeb6833c60ba3b0 authored over 3 years ago by Eisuke Kawashima <[email protected]>
There are two rules in bondtyp.txt that I don't understand the
justification of and I don't see ...
github.com/openbabel/openbabel - 8d56834d24a123631db9d2c47edca74f1ff80715 authored over 3 years ago by Greg <[email protected]>
This is a bug reported by Madeleine Walz on the openbabel-devel list. Given a file format witho...
github.com/openbabel/openbabel - 501a3335e877f61786695834c2fe66218691d490 authored over 3 years ago by dkoes <[email protected]>
This is a bug report from Stefano Forli on the openbabel-devel list.
When calling obabel with -p...
This change will build _openbabel.so in scripts/python/openbabel instead
of the default build/li...
Should fix #2367
github.com/openbabel/openbabel - ee68092e06503e65170d1067d35931f7a9abb826 authored over 3 years ago by Fredrik Wallner <[email protected]>github.com/openbabel/openbabel - fa89f6f12959506ae2b300186426101af2f18e73 authored over 3 years ago by Michael Quevillon <[email protected]>
Support Javadoc from doxygen for SWIG 4.0 Java bindings
github.com/openbabel/openbabel - c3143e6235788ddd2c0a9d8298ad4873a5dbc81d authored over 3 years ago by Geoff Hutchison <[email protected]>Support Doxygen comments in SWIG Python bindings
github.com/openbabel/openbabel - af94e4f2edb8d1dc2f592c449b6742310e45c29f authored over 3 years ago by Geoff Hutchison <[email protected]>Welcomebot config
github.com/openbabel/openbabel - dd458fca5dd762dad34fc5f6db8df638bb00ad13 authored over 3 years ago by Geoff Hutchison <[email protected]>github.com/openbabel/openbabel - 760b651fa42b84a990f581af797fed0a45b17eac authored over 3 years ago by Michael Quevillon <[email protected]>
[ImgBot] Optimize images
github.com/openbabel/openbabel - 2ff5b1089ee0d69b5694cf305e4a121b153340c5 authored almost 4 years ago by Geoff Hutchison <[email protected]>*Total -- 670.15kb -> 560.54kb (16.36%)
/data/splash.png -- 52.43kb -> 40.58kb (22.6%)
/doc/spl...
First fuzz targets for integration with oss-fuzz
github.com/openbabel/openbabel - 972d4de77572ef0250fe310b4ba18136c5065671 authored almost 4 years ago by Geoff Hutchison <[email protected]>github.com/openbabel/openbabel - 0d9b6659ce9beb736f0ded80fb807b4a0b3282fe authored almost 4 years ago by Philippe Antoine <[email protected]>
github.com/openbabel/openbabel - 08e23f39b0cc39b4eebd937a5a2ffc1a7bac3e1b authored almost 4 years ago by Yi-Shu Tu <[email protected]>
It is arguable if this is strictly better (you won't see uninitialized
reads in valgrind when d...
github.com/openbabel/openbabel - bfdea1c95e5525964876ccbb09092e87ef51d600 authored almost 4 years ago by Rocco Meli <[email protected]>
* add GetNumHvyAtoms to OBResidue
* add some sort of test
* add more atoms to test
github.com/openbabel/openbabel - 9111acd6584742d0fded4fe54eb870278b29f899 authored almost 4 years ago by Rocco Meli <[email protected]>Resolve Issue #1999
github.com/openbabel/openbabel - 8598a8115d86a8fa2023a5a8ab4c4834edfe6910 authored almost 4 years ago by Geoff Hutchison <[email protected]>Do not search for coordgen template files
github.com/openbabel/openbabel - ad91fc61a52ceff938b2c8528ba06e56fac3bbf6 authored almost 4 years ago by Geoff Hutchison <[email protected]>Improve the CMake config files
github.com/openbabel/openbabel - d30537b0ba2b50954f744363683f32665f258748 authored almost 4 years ago by Geoff Hutchison <[email protected]>Update built-in data files.
github.com/openbabel/openbabel - 01c17a7b6430fc9e64cca4444ed8e2e54cf603c1 authored almost 4 years ago by Geoff Hutchison <[email protected]>Fix missing atom pybel properties.
github.com/openbabel/openbabel - a66ca6374ea7b9a3eb539de7dcade17b3ba21810 authored almost 4 years ago by Geoff Hutchison <[email protected]>Replacing deprecated set-env and set-path commands
github.com/openbabel/openbabel - f1921eb4c9c4909809dd19435775dd7cfa7340a0 authored almost 4 years ago by Geoff Hutchison <[email protected]>
If openbabel can't find the txt datafiles, for many datatypes there is a
built-in version that i...
github.com/openbabel/openbabel - 197b8763e6078afc08bdd927d994ecc40b07fac0 authored almost 4 years ago by Yi-Shu Tu <[email protected]>
(cherry picked from commit f750031a22670ae4127c76ef304d10b02b818e1f)
github.com/openbabel/openbabel - 4a9cc6a104b51cdbf41047c1066889118fc8412c authored almost 4 years ago by Yi-Shu Tu <[email protected]>to 3.8.0 avoid set-env and add-path errors.
(cherry picked from commit 07a96214dfcf604af6736f7b...
github.com/openbabel/openbabel - c1f984d08a380af8ff48b2dce39eccac82259c69 authored almost 4 years ago by Yi-Shu Tu <[email protected]>
Stop telling people to write their cmake find module, it is not useful
with the provided cmake c...
Switch the OpenBabel3_INCLUDE_DIRS & OpenBabel3_LIBRARIES variables
of the cmake config file to ...
Set the include directories as public include interfaces of the
openbabel library: this way they...
Mark all the library dependencies of the openbabel library as private:
this way, they will not b...
Make use of the CMakePackageConfigHelpers (available already in cmake
3.1) to generate the OpenB...
The coordgen upstream does not install the template file. It is
also not required at runtime, si...
Fix ring iterations w/no rings
github.com/openbabel/openbabel - 9c001b5aeb8b985f26d111d811673150607662fa authored about 4 years ago by Geoff Hutchison <[email protected]>
The constructor was not initializing _ptr to null, and this is what was
used to test the validit...
Some properties (e.g. implicitvalence) are no longer available.
Also added index as a property a...
Fix a typo to '-DHAVE_RAPIDJSON'
github.com/openbabel/openbabel - 945b8d0731d91600e23e652ca51dc23d4db824d6 authored about 4 years ago by Geoff Hutchison <[email protected]>github.com/openbabel/openbabel - f9724a8089512f11715b66c58ab75edae32cc4a1 authored about 4 years ago by Lemures Lemniscati <[email protected]>
github.com/openbabel/openbabel - 234e6f769bb71c52a20ee0cbf4271bd997d76a64 authored about 4 years ago by Lemures Lemniscati <[email protected]>
github.com/openbabel/openbabel - 5a8423e5d7b7e4d7ee2f110a0b73d15ced027b84 authored about 4 years ago by Lemures Lemniscati <[email protected]>
github.com/openbabel/openbabel - ea693e7475a1321d1bd8ad2b9b181b949c00ed51 authored about 4 years ago by Lemures Lemniscati <[email protected]>
github.com/openbabel/openbabel - 8d4ce03a2cf9a58789b78a0739083c52bb63b826 authored about 4 years ago by Lemures Lemniscati <[email protected]>
github.com/openbabel/openbabel - 0d554f91e4b6d4d9b6d301c1cdd1fea5b982704b authored about 4 years ago by Lemures Lemniscati <[email protected]>
github.com/openbabel/openbabel - 78599c56021aa0c9464366d0f066ba782ec08ce7 authored about 4 years ago by Lemures Lemniscati <[email protected]>
github.com/openbabel/openbabel - f7910915c904a18ac1bdc209b2dc9deeb92f7db3 authored about 4 years ago by Lemures Lemniscati <[email protected]>
Fixed crash in obthermo due to pointgroup code.
github.com/openbabel/openbabel - 43fffbd2afe04128fbfdfe701a13584ad93fecfe authored about 4 years ago by Geoff Hutchison <[email protected]>Fix hydrogen suppression when specifying SMILES atom order
github.com/openbabel/openbabel - e14ef6e45ebd276e398e39ed7e3ea657e038fc18 authored about 4 years ago by Geoff Hutchison <[email protected]>github.com/openbabel/openbabel - b9d3110f23f24381e3288c227643fcbbebcdc609 authored about 4 years ago by Noel O'Boyle <[email protected]>
github.com/openbabel/openbabel - b3c3e60e7e888cda716b0d6ff2777d82d4c6d74a authored over 4 years ago by dkoes <[email protected]>
The pointgroup code has been disabled in obthermo because a
crash was introduced relating to th...
Include kekulize.h in bindings so you can run OBKekulize.
github.com/openbabel/openbabel - bb7b0fc71ecf25f8f8393086bde802c524000381 authored over 4 years ago by dkoes <[email protected]>github.com/openbabel/openbabel - d4eae670e93fa21ee11aebb5e3a285ef30a938ed authored over 4 years ago by Noel O'Boyle <[email protected]>
github.com/openbabel/openbabel - ae7c86c2437311cdd279bede74b031be2899c397 authored over 4 years ago by Noel O'Boyle <[email protected]>
github.com/openbabel/openbabel - ecd2a49d98f9d97d5636a87976116ff507f6ccc4 authored over 4 years ago by Noel O'Boyle <[email protected]>
Support Python 2.7 in setup.py
github.com/openbabel/openbabel - 4709b0752109db593f1bee6298ef3bfa718d260d authored over 4 years ago by Geoff Hutchison <[email protected]>github.com/openbabel/openbabel - d927b6e21a39e81307136031449bc9411f46980a authored over 4 years ago by Noel O'Boyle <[email protected]>
github.com/openbabel/openbabel - 732444b1765d52138bdf86d69e940ecbc1871c11 authored over 4 years ago by Noel O'Boyle <[email protected]>
Fix memory leaks in parsmart.cpp and smartstest.cpp
github.com/openbabel/openbabel - 38c33acd8c2f46b6716ec03e3e8854acd5748bab authored over 4 years ago by Geoff Hutchison <[email protected]>Fix examples failing to build with GCC / libstdc++ v8.3
github.com/openbabel/openbabel - e8ca4ff069a5c57fc6017db65cf114daaefedcc3 authored over 4 years ago by Geoff Hutchison <[email protected]>
The example program obconformersearch_default does not build
successfully with GCC 8.3.1 and its...
github.com/openbabel/openbabel - c9721a5470ad8b6c737b86deac6cbb5887cbc554 authored over 4 years ago by Alexandr Fonari <[email protected]>
github.com/openbabel/openbabel - d494a401ac034691b6e623563708b6da97d673a5 authored over 4 years ago by Alexandr Fonari <[email protected]>
github.com/openbabel/openbabel - 202624756253f94a7bd4e1b07eceb11324831fa3 authored over 4 years ago by Alexandr Fonari <[email protected]>
github.com/openbabel/openbabel - 11fcb7698cfa400879807f728a2e58afe561284c authored over 4 years ago by Alexandr Fonari <[email protected]>
Fixes catching polymorphic exceptions by value
github.com/openbabel/openbabel - 303fc607187a7b7560b87c52f46c93b8c0f4598c authored over 4 years ago by Geoff Hutchison <[email protected]>Fix memory leak in mol.cpp
github.com/openbabel/openbabel - 4e212e3bf95ae2ace7e686001ffe0039a888e374 authored over 4 years ago by Geoff Hutchison <[email protected]>Fix memory leaks in spacegroup.cpp and cifspacegrouptest.cpp
github.com/openbabel/openbabel - 14368bb8c98d04c4c492fb29d619869982127d62 authored over 4 years ago by Geoff Hutchison <[email protected]>