Ecosyste.ms: OpenCollective
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github.com/openbabel/openbabel
Open Babel is a chemical toolbox designed to speak the many languages of chemical data.
https://github.com/openbabel/openbabel
bc5985fe9d12a7dcd6b198fb2c879ea469426ec8 authored over 9 years ago
7b24906579ded4d2bbc23a1ab56f83d946587147 authored over 9 years ago
do not blow away multiple conformers when adding hydrogens
3dda99492fb2a3a02cc374bb49684c2094d71348 authored over 9 years ago929b095db4f8a8205fcc3cc56739f8bad4e48582 authored over 9 years ago
c952658896cf4b886e9ab0bab640c1d7735f00ac authored over 9 years ago
f6f0ca5122581202155b4687c772fdd4331b13a7 authored over 9 years ago
377b9b6229cd9cd116371a70e032c4f70065f15e authored over 9 years ago
8fde66fc6d448d4ccc3308eb187fe4c8988bb194 authored over 9 years ago
bd4374d781e21aca5d721d81fdded446e8e68b3f authored over 9 years ago
b7fd6b28bee9c2292327473c856cbf661078a9f0 authored over 9 years ago
8b587b1d881863cf2155c7e2c9041af80ecb4e99 authored over 9 years ago
a2d890db9ebc1d56d788d2d6b6afbc22c7618c57 authored over 9 years ago
4b4d8fdc85ccc62c6a6c0cd7262ec7a1d091c2da authored over 9 years ago
3f2bf42b971f29b473ab416fe2c56dd971fe01f9 authored over 9 years ago
7bfeb0969ae01ec620f531477e811dc6e112ddde authored over 9 years ago
e0399414eac0a32cdb36d7cb7f539c6078a300cb authored over 9 years ago
3777f7717786c8ce23fa35ab38e274e6f10906d9 authored over 9 years ago
abe2f03e2852329435be1c0f5aa83911eb6ad236 authored over 9 years ago
1a87a81a7f15e0b98b086f55c77605a4082675a4 authored over 9 years ago
79de2d3591ad53ff3281ebbd9ebea0ee462d81df authored over 9 years ago
871f7edd794c69717c836bc34a4f301ca19265bb authored over 9 years ago
35383e9528e5ae2f72e659df292d9b3eefec3451 authored over 9 years ago
09b6ba806bfc6e02476786a85034eea316d5072e authored over 9 years ago
Added further checks for zlib availability in OBConversion
ece8406842f48bce62a12281c70fb5d4f347089a authored over 9 years agoAlso check for possible isotopes (e.g., using D or T instead of H).
e10387cf43a46beaefccd2caef422c337d0787d3 authored over 9 years ago
More checks were necessary to make all occurrences
of zlib-dependent code build conditional.
ac2a135eb8560d5d8246eee2abdb5d266ad9ab17 authored over 9 years ago
ecaf777e1cdd7fa1bb2a22cf956e69fc1a21d460 authored over 9 years ago
Caused problems with substituted purine bases.
63ed4c16b1a438ff03d4f5cbd69c43c95cc2cb79 authored over 9 years agoFixed the (HM: 63 m c) to (HM: P 63 m c) in space group data file.
d876faf55128d04c23da614cec546c0666b50f2c authored over 9 years ago19552d7308720915d12b00fe0c4efdebe312a3a0 authored over 9 years ago
OBConversion improvements
f6133205062d09179581e587ffa930ce98b19ebb authored over 9 years ago078223a1854394c333506d04b1895deb6b94f0fc authored over 9 years ago
the is new behavior taking advantage of the improved gzip support
8342a8146afa197458d1e93f7828369159c2acf6 authored over 9 years ago9065c661c798e5def031aec2cbe5fd9b5199a944 authored over 9 years ago
734db12fb3d0dade8e8700989d51841b220d029f authored over 9 years ago
b82d8f49d934ae6c3e4808683a11b8dff667ea8f authored over 9 years ago
1d808ac230803e1746edde02e3755015e0bcc255 authored over 9 years ago
f643c92945182cfa60e9a69ae49f0ad86671f6e1 authored over 9 years ago
60c1e3b383bb915555b29dcd2a61cfb154b093e0 authored over 9 years ago
53faa3ac037a6ac5bf7a054608ec922ff15b043f authored over 9 years ago
Conflicts:
src/obconversion.cpp
Conflicts:
src/obconversion.cpp
25d96906a64c2155816c93bd4efd447573ed765a authored over 9 years ago
6ee3ef66c88c5257aa25b74e1a6ed5479ca9568a authored over 9 years ago
89ec5fd439e8d1e7b5f797c96dce7965ea81466e authored over 9 years ago
86867f8e7147dfa32c6731ac34cf4d1e9eef2d8e authored over 9 years ago
156c3a1ed18b100e6e284120d0bdb8d1f2417eb6 authored over 9 years ago
4b16912df8e591f5deadd76b3af75bfd11453547 authored over 9 years ago
e8fcdf3af7767e4103652e003291eb327d8d7d47 authored over 9 years ago
a1f304327bcf47cc8594a8f8e49210a40f4c4bc2 authored over 9 years ago
d34579511061a09ac7ea873294fa85c3eaff875e authored over 9 years ago
698c1ba30c041a0a45b43d3c4216261d789ebb14 authored over 9 years ago
67616b937dfefe82de1d60bb4c3e33093afa9a7e authored over 9 years ago
clear status on original stream before seeking
fe28546be44205b375f905bee5087d3f07b90933 authored over 9 years agoneed to set auxconv in assignment, this is _not_ a good design pattern
ccec4db7d5be1ef4920f72e8e4d908d7c0ffa1a3 authored over 9 years agoimplement assignment operator so ownership of allocated streams remains with one obconversion
5c9cadb858c40e4f637639ae5244b5f197508690 authored over 9 years agothis way we are not retaining a pointer to the underlying streambuf, just the user provided stream
f93ea8817a4ae34e15c9e3de8b6801812a5e408d authored over 9 years ago2c90acb23082426105d93665ac9522585bc4a50f authored over 9 years ago
bd7719c5a123a6ac6d934572f3086e5b7835512e authored over 9 years ago
04bbfab75a5e0e6fc6e2cb50183f7955c570b111 authored over 9 years ago
b7793d06c8c7b3d49736a12ec3ae2f9626693e49 authored over 9 years ago
still broken
da0215dacf10d534947e5dcbfc41236ed9dceb3b authored over 9 years agoe864e619f3dba2572170e3c330b09fde9eff7a5d authored over 9 years ago
8f62b25d39c32b91958367ac1d4335fd04a74562 authored over 9 years ago
7df763046aa71e9335c9c7fa8f804244d217db7b authored over 9 years ago
mmcifformat plugin now support atoms occupancy and atom_type category
40bc0f105c3d3dc7f189cd6d54ddfef6f5452dbf authored over 9 years ago140439d8a77fe0d50d058599e63f54ee5aec66aa authored over 9 years ago
aef88f293ab9c57a1a08f772aa6fde531807d7b8 authored over 9 years ago
New option in VASP format. Custom atom sorting.
6557fdf79a2ad0fd510aea7ce3665c2873390e6d authored over 9 years agoDon't set precision to 0 when reporting time estimate
f340bd57b3d983a803f023d6d4e21857d124b48a authored over 9 years ago8ee8ac9c2ca14a02c1073f7188f5eeba0be8e3ca authored over 9 years ago
Fix for #173
3462e3692c760241f3281a4a4d8030924a6fa528 authored over 9 years agoAdd support for hardware popcount
4f2fb78494b101c0a72c6e7df996892c3dffe6af authored over 9 years agoChanging the stream precision to 0 seems like a bad idea.
I'd rather see a reported time of 90....
80cb185c3c14cd955fc6a9ff8e6c5aae3d4cd1b9 authored over 9 years agoeeee1d1996c2a605d3f3cc5759474c14af1d39ae authored over 9 years ago
23c20908cbb0e8d6fd0008f46b0d2077d2216a88 authored over 9 years ago
75a03bb31c63bd34c6bdbb8312bcfafbb50fef24 authored over 9 years ago
4a711e3e215acb4811cdcbf720c9552751fc7dcd authored over 9 years ago
Fix for DeleteHydrogens behaviour #178
f3b13e77ca16ab727c12b6b53dc281f75faa2ad6 authored over 9 years agof95e44e9f6ba36c5f6f45eb55dad5284fedddf91 authored over 9 years ago
Add regression test for fast tanimoto search
9a9b6a11805beabc26905f0cb7e90c9e9efc0bbd authored over 9 years ago
I break -at option in a local build, and make test failed to detect
the breakage. Add a regress...
Fix OBStopwatch to return fractional seconds
dbd00588cc57a8a2e4d3ceb4941713ee0adeb27a authored over 9 years ago
OBStopwatch was using integer division to arrive at a double,
and so would report only integer s...
Prevents bogus warnings about re-defined command-line options.
Fixes Issue #170.
b375e8f49a58ec84d987152cbaf37e03ded15694 authored almost 10 years ago
Remove msvc deps
339f8c30d9aa10be9948dc61dc51885aac0bf6c6 authored almost 10 years ago8e5bf94ef9348e5d83f9a04bd26fa7424392f0c1 authored almost 10 years ago
ddd7455186c71537968a3d7dfafe57be54afb8bb authored almost 10 years ago
a22f8ed3a5a486eb2f3f29a6e22b619bf97b4b35 authored almost 10 years ago
Fix for #134
6929bf5941bb02e76c72d92854a341e5aaa1a7c6 authored almost 10 years ago08d840e4e89b9c6250945b3cfd9902694afa0903 authored almost 10 years ago
Edit ifdef MSVC to be MSVC version specific
2cc2e2babcdbf35cb0a2772611ca2704cd0dd96b authored almost 10 years ago3f0ea1eb3c5bce43a6bb68423ffe1dd76485d3b4 authored almost 10 years ago
cc37035d1420c9889868fbfdf5e7ac5fa34a9be0 authored almost 10 years ago
04887cbbe852b654e7a89be7d1c46f3b2487e4f9 authored almost 10 years ago
Fix for compile error with MSVC 2013.
f7b6857638f551d2dc591e13e3e05b952927c7e7 authored almost 10 years ago0262f465e97fe578dcfd71b3189ca4603b57b651 authored almost 10 years ago
94a7595a730f00fffd90e19a76a5f763a986b2c2 authored almost 10 years ago