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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
* include/openbabel/reaction.h: define shared_ptr to be std::tr1::shared_ptr or boost::shared_pt...
github.com/openbabel/openbabel - b69b0daddb8d322609fb41172015d8feb0921b9b authored about 16 years ago by Tim Vandermeersch <[email protected]>github.com/openbabel/openbabel - c741c07d5629a234164365df1a10a53c0d17245a authored about 16 years ago by Geoffrey Hutchison <[email protected]>
* src/formats/outformat.cpp: New format to read files with
extensions .dat, .log...
detecting guanidinium C atoms.
github.com/openbabel/openbabel - 1b3436f7291fb007404c0671676a4c3e56092a08 authored about 16 years ago by Geoffrey Hutchison <[email protected]>to have 4 bonds and adjust implicit valence for several elements.
github.com/openbabel/openbabel - 439bd212b3804426ddc137e4a0d239417226afc4 authored about 16 years ago by Geoffrey Hutchison <[email protected]>github.com/openbabel/openbabel - a4055d698a3e4c78b8b2f48be2e6b5d27d12d46b authored about 16 years ago by Vincent Favre-Nicolin <[email protected]>
github.com/openbabel/openbabel - 0c3670ee54a41bb1bf08c0ac9d7e3a228a3bf4f9 authored about 16 years ago by Chris Morley <[email protected]>
github.com/openbabel/openbabel - c046712984094f98027bb461f0d01b0272d4361f authored about 16 years ago by Geoffrey Hutchison <[email protected]>
records, contributed by Francois-Xavier Coudert. PR#2343128.
github.com/openbabel/openbabel - bcd9f16cadfe58865a2455c4764e99b005801ad8 authored about 16 years ago by Geoffrey Hutchison <[email protected]>github.com/openbabel/openbabel - e628b877911e5a14e2f80045fba8d8fbc9631da8 authored about 16 years ago by Geoffrey Hutchison <[email protected]>
Trivial changes: fixed some comments
src/formats/smilesformat.cpp
New "x" option prints X/Y ...
github.com/openbabel/openbabel - 9b733263303f8df93155d143b66b8196714ccb2e authored about 16 years ago by Benoit Jacob <[email protected]>
github.com/openbabel/openbabel - cb303d8f051f47e8771ea83024f04be3f4d5372c authored about 16 years ago by Geoffrey Hutchison <[email protected]>
autotools build files. Use Cmake instead.
github.com/openbabel/openbabel - b53092d0fb88124794b14e4ebdc3b1f9101f2366 authored about 16 years ago by Geoffrey Hutchison <[email protected]>github.com/openbabel/openbabel - c91c4b813454617c0feb6b9a022a43420e2585c6 authored about 16 years ago by Chris Morley <[email protected]>
github.com/openbabel/openbabel - a2eb4aa78a896b1c3a82ae9122744a077b73aa59 authored about 16 years ago by Chris Morley <[email protected]>
github.com/openbabel/openbabel - 5307372880061c754762d1ad79b607a65ea4a19b authored about 16 years ago by Chris Morley <[email protected]>
(and patched) by Jonathan Coome.
github.com/openbabel/openbabel - 7446122ba5e37640d9bafa3e9df2f7d6cdfa3262 authored about 16 years ago by Geoffrey Hutchison <[email protected]>write CRYST1 records when unit cell data is present. PR#2023510.
github.com/openbabel/openbabel - 61294446d0a5781823029f6eda9b81d27b2bf9b4 authored about 16 years ago by Geoffrey Hutchison <[email protected]>Wayne Volkmuth (PR#2289021). Crashes with 3-character element.
github.com/openbabel/openbabel - eb2cafdb1dd7fc9a1456587c304fea21d1095b58 authored about 16 years ago by Geoffrey Hutchison <[email protected]> atomic numbers are unsigned (i.e., values above 127 are
OK). PR#2289628.
gen2D.cpp plugin.
* configure.in: Update to indicate that trunk is not 2.2.0
...
github.com/openbabel/openbabel - 503aa7fd4c007a5f2034c2d7719739dc61b3d4b5 authored about 16 years ago by Chris Morley <[email protected]>
partial charges and radii. The radii are added to the atoms as
OBPairData with at...
github.com/openbabel/openbabel - 03a7b1c16fb6def689315249fba4babd5474d1b5 authored about 16 years ago by Chris Morley <[email protected]>
github.com/openbabel/openbabel - f33dd39f3d531a3a02d15bc2ad1ec34f2407f9db authored about 16 years ago by Chris Morley <[email protected]>
github.com/openbabel/openbabel - fe1dff51bfe34fcecd0defd82ca0f13bda919dc2 authored about 16 years ago by Tim Vandermeersch <[email protected]>
* src/forcefields/forcefielduff.cpp: Check if parameters are found and
don't try to us...
github.com/openbabel/openbabel - bb66df5ecdcb28a49f6fc6f1731571c3134a4a5a authored about 16 years ago by Tim Vandermeersch <[email protected]>
* src/mcdlutil.cpp: Replace all calls to abs(double) with fabs(double)
* src/formats/MCDLformat.c...
github.com/openbabel/openbabel - eb7118eb902e7e9e8714dae70faf00f0452748a0 authored about 16 years ago by Chris Morley <[email protected]>
github.com/openbabel/openbabel - 818b3bf5bf295abd4fcaabe22d19c38eefa29241 authored about 16 years ago by Chris Morley <[email protected]>
before adding probe atom.
github.com/openbabel/openbabel - f3af41ee705f7cb9540606aa1eb3bcf16d1ad99a authored about 16 years ago by Tim Vandermeersch <[email protected]>experimental branch, mainly documentation and some bug fixes.
* src/formats/atom...
github.com/openbabel/openbabel - 72c54ad5b512cd97af86ef9a11b766413989ef41 authored about 16 years ago by Tim Vandermeersch <[email protected]>#2022120)
github.com/openbabel/openbabel - ffcecf0a72ff2f95d9e79c2d1086d31a449009a3 authored about 16 years ago by Tim Vandermeersch <[email protected]>github.com/openbabel/openbabel - 639c4f566ce9744d46df14e2152cc7ed9b89d88b authored about 16 years ago by Tim Vandermeersch <[email protected]>
github.com/openbabel/openbabel - 0a8afdf68ec0c0d9b722d69f2514f76822d4b2dd authored about 16 years ago by Chris Morley <[email protected]>
github.com/openbabel/openbabel - d9827b4850dd9bdd50a78a2fabd191a7fdec8afc authored about 16 years ago by Chris Morley <[email protected]>
and nitro groups: N(=O)O, N(=O)=O, S(O)O, S(=O)(=O) are now all valid
and typ...
Tapani Kinnunen (Fixes: #2144142)
github.com/openbabel/openbabel - 80a28316d5d3749a29ad5a1db6cef48ac351a871 authored over 16 years ago by Tim Vandermeersch <[email protected]> redefinition of _logbuf[BUFF_SIZE+1] (This and Chris' previous commit
fixes: ...
github.com/openbabel/openbabel - 51f29c8f53e6ba0a7c41a4e20b5f16917bc82bbd authored over 16 years ago by Chris Morley <[email protected]>
github.com/openbabel/openbabel - 4cd766e39bad2f8b5d823eaba35b4005096d7e3a authored over 16 years ago by Geoffrey Hutchison <[email protected]>
github.com/openbabel/openbabel - 2c029bb3a73f8b3c87646e83690267788cc124da authored over 16 years ago by Chris Morley <[email protected]>
github.com/openbabel/openbabel - 04c9793fb9d84bddf0d504a3b31a3d7785d92d13 authored over 16 years ago by Chris Morley <[email protected]>
github.com/openbabel/openbabel - e8b5d18936790c38072c7d3358ee055837e2107a authored over 16 years ago by Chris Morley <[email protected]>
github.com/openbabel/openbabel - 6e95227fbedfa98eb7c98bdd39ed202e5666d192 authored over 16 years ago by Chris Morley <[email protected]>
* src/formats/opendxformat.cpp: Rename theGaussianCubeFormat global
variable to ...
github.com/openbabel/openbabel - 594a832f280bf86f34db3f370619d67f60d83190 authored over 16 years ago by Chris Morley <[email protected]>
github.com/openbabel/openbabel - ebe850eb2ecc3dd1099872632bbfb879763c7a30 authored over 16 years ago by Chris Morley <[email protected]>
* scripts/python/pybel.py: Bug fix for make3D for linear molecules.
Fixes bug 2014055. Minor d...
........
r2699 | ghutchis | 2008-07-07 13:03:22 -0400 (Mon, 07 Jul 2008) | 2 lines
Fix fr...
https://openbabel.svn.sourceforge.net/svnroot/openbabel/openbabel/branches/openbabel-2-1-x
github.com/openbabel/openbabel - a2d5fecf4e854482f2b86ca4cdf856425b3f4721 authored over 16 years ago by Geoffrey Hutchison <[email protected]>https://openbabel.svn.sourceforge.net/svnroot/openbabel/openbabel/branches/openbabel-2-2-x
github.com/openbabel/openbabel - ba06c31a9bd572d4810a69122e16d500ab928f46 authored over 16 years ago by Geoffrey Hutchison <[email protected]>github.com/openbabel/openbabel - 992746f6fcc4eff9b8f750c90ede84af2683a5ce authored over 16 years ago by Geoffrey Hutchison <[email protected]>
* test/wrapper.sh: Run inchi tests from source directory if ${srcdir}
is non-empty. Se...
github.com/openbabel/openbabel - 7865f2b0d0bd17ff68d3f9fdc177be1d32d147f3 authored over 16 years ago by Geoffrey Hutchison <[email protected]>
* test/cmlreadfile.cpp: Read files from TESTDATADIR, not relative to
current dir...
github.com/openbabel/openbabel - 65bcee5d2cb2c8f910ad42beee3934460b251139 authored over 16 years ago by Geoffrey Hutchison <[email protected]>
github.com/openbabel/openbabel - 1b3f963723f9d4597b8acff6a68a753879903f3a authored over 16 years ago by Geoffrey Hutchison <[email protected]>
github.com/openbabel/openbabel - e9bdc896f88a2762f7839f0d691acf12ba04400b authored over 16 years ago by Geoffrey Hutchison <[email protected]>
github.com/openbabel/openbabel - 8e57355e32d18e6f243d9131dbc1fd7502b0c392 authored over 16 years ago by Geoffrey Hutchison <[email protected]>
github.com/openbabel/openbabel - ba3b29861f0d9070c28512c91f352d1a10068c89 authored over 16 years ago by Marcus D. Hanwell <[email protected]>
* data/CMakelists.txt: Removed space-groups.xsl from to_install.
github.com/openbabel/openbabel - a2be3ff32cd961d62ef8028e8c62d9326fbbb797 authored over 16 years ago by Michael Banck <[email protected]>
* data/Makefile.am (table_DATA): Added plugindefines.txt.
* data/Makefile.in: Re...
github.com/openbabel/openbabel - be27f54f2ce2612f72521a46fa6368a9c7d5ad94 authored over 16 years ago by Geoffrey Hutchison <[email protected]>
* scripts/Makefile.am (dist-hook): Do not fail if make distclean does
not succee...
* scripts/ruby/README: Updated build instructions
github.com/openbabel/openbabel - b4a4d5339af502114cb3d0001071e606bd00abee authored over 16 years ago by Noel O'Boyle <[email protected]>
* src/CMakelists.txt (LIBRARY_VERSION): New variable.
* src/CMakelists.txt (BABE...
github.com/openbabel/openbabel - c93114cd593272cd0f023329e8fa6c6ac40027ec authored over 16 years ago by Marcus D. Hanwell <[email protected]>
github.com/openbabel/openbabel - fd7333133214a0795373528752044b7af90c57ec authored over 16 years ago by Marcus D. Hanwell <[email protected]>
github.com/openbabel/openbabel - 117aad80faaef9a15278fad651d8f18018834367 authored over 16 years ago by Marcus D. Hanwell <[email protected]>
github.com/openbabel/openbabel - 4205b17c5014c5e8c8a96e829a08c0e40f20e3eb authored over 16 years ago by Geoffrey Hutchison <[email protected]>
github.com/openbabel/openbabel - 83727f4cd9d870c9b042dfcb355594be33b19323 authored over 16 years ago by Geoffrey Hutchison <[email protected]>
github.com/openbabel/openbabel - 92bd213fa0ee342604d4d0989a7c90d00f0b59d3 authored over 16 years ago by Marcus D. Hanwell <[email protected]>
github.com/openbabel/openbabel - 4165b9761ddac65465fc0a519311249491988784 authored over 16 years ago by Geoffrey Hutchison <[email protected]>
github.com/openbabel/openbabel - 3949e17b456084a8740222d6fde7ec2d894368ef authored over 16 years ago by Geoffrey Hutchison <[email protected]>
github.com/openbabel/openbabel - efe13fc3dbdf882fda6235b0aa29f569ee200ebd authored over 16 years ago by Geoffrey Hutchison <[email protected]>
github.com/openbabel/openbabel - e4a43ace4030636d4c1a91fdf08dc220c8368f17 authored over 16 years ago by Marcus D. Hanwell <[email protected]>
github.com/openbabel/openbabel - 431515db63544e1d1409711f3586de44fd4f9ca8 authored over 16 years ago by Geoffrey Hutchison <[email protected]>
github.com/openbabel/openbabel - ce8a5a91d9ca04052e9a38a9ea96cf881fdacb61 authored over 16 years ago by Geoffrey Hutchison <[email protected]>
github.com/openbabel/openbabel - 4692f48594b35045f8a75722bb730f734c16561c authored over 16 years ago by Marcus D. Hanwell <[email protected]>
include/openbabel/atom.h, include/openbabel/locale.h,
include/openbabel/forcefiel...
during merger of canonical and standard smiles.
github.com/openbabel/openbabel - c88c85fb7943fda456374967b707d6faac9e8847 authored over 16 years ago by Geoffrey Hutchison <[email protected]>github.com/openbabel/openbabel - c980feaf76e8e8aff321aee0a3f1b474e45fbae4 authored over 16 years ago by Marcus D. Hanwell <[email protected]>
github.com/openbabel/openbabel - 3e9600619010d98c9c14df93f4ea2f236cf1ecc7 authored over 16 years ago by Marcus D. Hanwell <[email protected]>
rpc/xdr.h needed for xtcformat.
* src/formats/xtcformat.cpp: Use new HAVE_RPC_XD...
github.com/openbabel/openbabel - c0597cda726e4f759d6725ec95c850adf09127c2 authored over 16 years ago by Geoffrey Hutchison <[email protected]>strcasestr if not defined. Solves compile problems on Cygwin.
github.com/openbabel/openbabel - 68fede63c74e3cf9fc4a1f92d5abb85cd88645d4 authored over 16 years ago by Geoffrey Hutchison <[email protected]>github.com/openbabel/openbabel - 586062456c92e54f0fb5b1829c5c531ee6de2d1d authored over 16 years ago by Geoffrey Hutchison <[email protected]>
Hufgard. Allows compilation with GCC 4.3.1 on Linux: PR#2008642.
github.com/openbabel/openbabel - feec76c203c325f6d0cd282b592b73b2199a7c06 authored over 16 years ago by Geoffrey Hutchison <[email protected]>github.com/openbabel/openbabel - a2c43a051281342db6a055a668eed95b8a9dfc4b authored over 16 years ago by Chris Morley <[email protected]>
github.com/openbabel/openbabel - 3071abc9a0a2d998dc18f98b12ffe13268556725 authored over 16 years ago by Chris Morley <[email protected]>
github.com/openbabel/openbabel - 550d3789df38343d1aa8e86c895ba82b4e4896f6 authored over 16 years ago by Tim Vandermeersch <[email protected]>
github.com/openbabel/openbabel - 102abe5fc3f6cde2bafba96d3041f364ffc218d3 authored over 16 years ago by Geoffrey Hutchison <[email protected]>
github.com/openbabel/openbabel - 1b0d7bdcd2987637e7bf1ce6125dd2bf75fb6831 authored over 16 years ago by Geoffrey Hutchison <[email protected]>
github.com/openbabel/openbabel - 8e7d783e2743c86d281e47436e584247b35a3d3f authored over 16 years ago by Geoffrey Hutchison <[email protected]>
expandcycle.
github.com/openbabel/openbabel - ffac2ceb02cc93170fcf50e9034f225862c462ac authored over 16 years ago by Geoffrey Hutchison <[email protected]>github.com/openbabel/openbabel - 15abaa69857a982e625169c1f143e7a80520bd1f authored over 16 years ago by Geoffrey Hutchison <[email protected]>
github.com/openbabel/openbabel - 5be244b5fbb73e387f03f66d09ba6eee45d1154f authored over 16 years ago by Geoffrey Hutchison <[email protected]>
github.com/openbabel/openbabel - 8e02fb67afbd52428935bd80f3a99e003a6d0554 authored over 16 years ago by Geoffrey Hutchison <[email protected]>