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openbabel

We're on a mission to speak the many languages of chemical data
Collective - Host: opensource - https://opencollective.com/openbabel - Code: https://github.com/openbabel/openbabel

Check for multi-line comments, from Andrew Dalke.

github.com/openbabel/openbabel - 5f5d601fb707224f6f7a14a02555412fa36b2c92 authored over 16 years ago by Geoffrey Hutchison <[email protected]>
Makefile.PL update from Noel.

github.com/openbabel/openbabel - 6f7c6cb1de74c4bd1892d725a1102da9269c4137 authored over 16 years ago by Geoffrey Hutchison <[email protected]>
* src/formats/atomrecord.cpp: Fix bug where arginine hydrogen atoms

where read as dummy Xx atoms. (#2002557)

* src/formats/pdbformat.cpp: 1) Write t...

github.com/openbabel/openbabel - fdb11fc715b7ee300312b8212dff99534547fbb9 authored over 16 years ago by Tim Vandermeersch <[email protected]>
Add CML reaction back to the build list. Ensures it's also in the release.

github.com/openbabel/openbabel - 74149c77f916f86250a2f3627ceaadff4fff35bf authored over 16 years ago by Geoffrey Hutchison <[email protected]>
Revert IMPVAL for Si change, r2642.

github.com/openbabel/openbabel - 391757c5e450f83419ac0e508856635a7e322539 authored over 16 years ago by Geoffrey Hutchison <[email protected]>
2008-07-01 Noel O'Boyle <[email protected]>

* scripts/python/pybel.py: Make pybel use CloneData instead of SetData

github.com/openbabel/openbabel - f94eab6d2ad7de41cbd8e7af2500cf3f3122dce2 authored over 16 years ago by Noel O'Boyle <[email protected]>
2008-07-01 Noel O'Boyle <[email protected]>

* scripts/openbabel-python.i: Make the BFS Iterator return two values,
the Atom and the depth

github.com/openbabel/openbabel - b37217aa5286922a9fd7fe9faae0f1080e36ee5a authored over 16 years ago by Noel O'Boyle <[email protected]>

github.com/openbabel/openbabel - b9426894118bf0b1656300858cbf75c857ad4fb2 authored over 16 years ago by Chris Morley <[email protected]>
Remove IMPVAL entry for silicon to fix bug #1911590.

github.com/openbabel/openbabel - bf2883861c17dbe25d6f98dbf2687beaf3301e8f authored over 16 years ago by Chris Morley <[email protected]>
General cleanups from static code analysis. Test for empty() rather than size()

github.com/openbabel/openbabel - a9e2221638953c2ab4a735280d2e20678430f6b3 authored over 16 years ago by Geoffrey Hutchison <[email protected]>
Bump library version for 2.2 release.

github.com/openbabel/openbabel - dd3346ac85fc5681fcc8866da5aafb065d84b853 authored over 16 years ago by Geoffrey Hutchison <[email protected]>
First attempt to fix PR#1999348.

github.com/openbabel/openbabel - cbea5d752285ffbe513c458b73de055f651c0090 authored over 16 years ago by Geoffrey Hutchison <[email protected]>
* Makefile.am: Move cmake to EXTRA_DIST (4 Makefiles for one

file?)
* Makefile.in: Regenerated.

github.com/openbabel/openbabel - 13e410b04982e009e18900f1f9ade4b805bd8510 authored over 16 years ago by Geoffrey Hutchison <[email protected]>
* include/openbabel/base.h, src/base.cpp: New CloneData()

method to solve PR#2004495 for scripting interfaces.

github.com/openbabel/openbabel - 48e15ec8706aafc1f7b95765b403c2f2ccb80517 authored over 16 years ago by Geoffrey Hutchison <[email protected]>
2008-06-30 Michael Banck <[email protected]>

* src/Makefile.am (EXTRA_DIST): Added config.h.cmake.
* src/Makefile.in: Regener...

github.com/openbabel/openbabel - 0575007c4796ddf274fa423908ea8054eddbc4ba authored over 16 years ago by Michael Banck <[email protected]>
2008-06-30 Michael Banck <[email protected]>

* Makefile.am (SUBDIRS): Added cmake.
* Makefile.in: Regenerated.
* cmak...

github.com/openbabel/openbabel - ad018c66193863afc0fde6de77f9334e3d4cb572 authored over 16 years ago by Michael Banck <[email protected]>
Made the destructors non-virtual, fixes Avogadro bug 2005984.

github.com/openbabel/openbabel - 5273e9edd90015117c044bcda8b530c50afac116 authored over 16 years ago by Marcus D. Hanwell <[email protected]>
* src/formats/pdbformat.cpp: Fix for CONECT records for atoms

with > 4 records (PR#1711154).

github.com/openbabel/openbabel - c11ddcd410b4959a9715545dfc49f620787857a8 authored over 16 years ago by Geoffrey Hutchison <[email protected]>
* src/formats/mdlformat.cpp: Fix for SKP records, suggested by

Andrew.

github.com/openbabel/openbabel - 053da53556fee6c0179a96c79c685a6b59b32fe9 authored over 16 years ago by Geoffrey Hutchison <[email protected]>
* include/openbabel/bond.h, src/bond.cpp: Patch from Steven

Constable, PR#2004391. Adds SetLength() to move both atoms.

github.com/openbabel/openbabel - 3985340212611cb7dde0ceb993802880fe61013f authored over 16 years ago by Geoffrey Hutchison <[email protected]>
Fix tab/space issue with automake.

github.com/openbabel/openbabel - 892b829f6e50ea16dac63cc2129b09df3147c12b authored over 16 years ago by Geoffrey Hutchison <[email protected]>
* include/openbabel/mol.h: Fix for ReserveAtoms() suggested by

Andrew Dalke.

github.com/openbabel/openbabel - dacc651cf74fdf3e901f5be212b2822615487ecc authored over 16 years ago by Geoffrey Hutchison <[email protected]>
* include/openbabel/math/*.h, src/math/*.cpp: Updates to fix

some GCC warnings.

github.com/openbabel/openbabel - fd1594a354caa708ba1f12b4727fa8b643d4ed63 authored over 16 years ago by Geoffrey Hutchison <[email protected]>
* include/openbabel/obiter.h, src/obiter.cpp: Fix

PR#1901348. Add support for BFS iteration from arbitrary
atoms.

github.com/openbabel/openbabel - a5443d6492e195bed336824f36018d42628c907d authored over 16 years ago by Geoffrey Hutchison <[email protected]>
* src/parsmart.cpp: Add support for Isotopes in SMARTS. Fixes

PR#1987729.

* test/files/nci.smi: Add tests for matching isotopic
SMILES...

github.com/openbabel/openbabel - 0bb73b36d4867bdeeedcbcd9c3497097693c042b authored over 16 years ago by Geoffrey Hutchison <[email protected]>
Build updates for 2.2.0b7 snapshot.

github.com/openbabel/openbabel - 034d809ad26b6f9b9b433cb578bca9383e6032ec authored over 16 years ago by Geoffrey Hutchison <[email protected]>

github.com/openbabel/openbabel - 915aac11f9fdeb0312188cd34ae157763cd55873 authored over 16 years ago by Chris Morley <[email protected]>
* test/inchiwrite.cpp: add -xn option so that the tests are done without

the 'recommended' InChI options. wInChI.exe is not yet available
for InChI 1.02. Needs revisting ...

github.com/openbabel/openbabel - 42d0da8c37b0a38983eb3bbb6811e1cd21077607 authored over 16 years ago by Chris Morley <[email protected]>
* src/chains.cpp: Assign HOH and ligands to separate residues.

(#1774776)

github.com/openbabel/openbabel - 24945ab241484a2d78880cb9751ab882502b143b authored over 16 years ago by Tim Vandermeersch <[email protected]>
data.cpp: index > vector.size() --> index >= vector.size()

github.com/openbabel/openbabel - 446a75626e9047e3feee23115d907a0415e45db1 authored over 16 years ago by Tim Vandermeersch <[email protected]>
* src/forcefield.cpp: GetConstraintsType(), ...: change index > vector.size() to >=.

github.com/openbabel/openbabel - dc671becb13c9f3422972301da5def9dcff23724 authored over 16 years ago by Tim Vandermeersch <[email protected]>
* include/openbabel/forcefield.h, src/forcefield.cpp: Add GetAtomTypes() and GetPartialCharges()

github.com/openbabel/openbabel - 1229e023e78d69e6fcf9652f504060d2ef1154d4 authored over 16 years ago by Tim Vandermeersch <[email protected]>
2008-06-21 Tim Vandermeersch <[email protected]>

* src/formats/atomrecord.cpp: Keep original chain ID (#1760959).

github.com/openbabel/openbabel - 85fe18ddb28358f61f7f9a87983b197557aec94b authored over 16 years ago by Tim Vandermeersch <[email protected]>
Warn about ADF binary formats -- use dmpkf to convert to ASCII until KFile binary support works.

github.com/openbabel/openbabel - 14329cae0d3d37e6da52dcf8432db0565a059566 authored over 16 years ago by Geoffrey Hutchison <[email protected]>
* src/forcefields/*.h: Make ctor explicit.

From Carsten's Krazy fixes.

github.com/openbabel/openbabel - d5ab3913d0c9045776a50aa10545b36a99629ee6 authored over 16 years ago by Geoffrey Hutchison <[email protected]>
Fixing a couple of typos found by Krazy

github.com/openbabel/openbabel - c3ab1f7c539a4cb7267ab7715d2719b1cf5d66f9 authored over 16 years ago by Carsten Niehaus <[email protected]>
* src/formats/pdbformat.cpp (ReadMolecule): Fix for PR#1985681

with virtual bonds still built into a PDB file.

github.com/openbabel/openbabel - 62fa2a5f4a8146773b5d35a33aae25a7f5bf40de authored over 16 years ago by Geoffrey Hutchison <[email protected]>
* src/mol.cpp (ConnectTheDots): Fix for PR#1813502 for

existing bonds getting deleted by ConnectTheDots. Make sure to
preserve all origi...

github.com/openbabel/openbabel - 21d49a9f5c1b221ee90e11422648226796e7242c authored over 16 years ago by Geoffrey Hutchison <[email protected]>
* src/obutil.cpp (CartesianToInternal): Fix PR#1923896 for

Fenske-Hall z-matrix format. When looking for non-linear
atoms, don't pick non-bo...

github.com/openbabel/openbabel - 6cd6abe75f9ece8731d0c5971300cd25586800b1 authored over 16 years ago by Geoffrey Hutchison <[email protected]>
Add locale.cpp to src/CMakeLists.txt

github.com/openbabel/openbabel - 90dab2f76c3a4f6e8eb14570bae6a4cf7e015bb6 authored over 16 years ago by Tim Vandermeersch <[email protected]>
Minor changes for Windows compilation

github.com/openbabel/openbabel - f47a84942f69051f4395296d6944cffac5342053 authored over 16 years ago by Chris Morley <[email protected]>
Revert of r2347: I had set eol:native instead of eol-style native

github.com/openbabel/openbabel - b0f883fd273845ee853fde4841ba9e22d9172016 authored over 16 years ago by Noel O'Boyle <[email protected]>
include/openbabel/obutil.h: Add SafeOpen (was declared in some test files...)

github.com/openbabel/openbabel - 60f3a545a69343cf1d2977a68b012f5e4fc0de13 authored over 16 years ago by Tim Vandermeersch <[email protected]>
Additional Tanimoto, thanks to Andrew for the pointer.

github.com/openbabel/openbabel - d517499b15e92637490c9ef873065e4af5aa12f4 authored over 16 years ago by Geoffrey Hutchison <[email protected]>
* src/fingerprint.cpp: Contribution from Andrew Dalke for

improved speed using GCC.

github.com/openbabel/openbabel - 56d85505a69805c6c462cc6724d5a0699301bcd5 authored over 16 years ago by Geoffrey Hutchison <[email protected]>
Back off DFS "depth" support -- appears to expose a C++ bug on Mac OS X / GCC.

github.com/openbabel/openbabel - bd23ae8717b9db57393e3ccb3f82db57128be77d authored over 16 years ago by Geoffrey Hutchison <[email protected]>
* include/openbabel/obiter.h, src/obiter.cpp: Add depth tracking

for DFS and BFS iterators. Addresses PR#1901348.

github.com/openbabel/openbabel - 877ac9021d97314e607e62920aca702e1ebde49d authored over 16 years ago by Geoffrey Hutchison <[email protected]>
* include/openbabel/locale.h, src/locale.cpp: New OBLocale class

to centralize calls to setlocale/uselocale. Should solve strange
segfault on Linu...

github.com/openbabel/openbabel - efe61fb5d187d56ec031c0c2d9b3d47044ae0bb8 authored over 16 years ago by Geoffrey Hutchison <[email protected]>
Check the use of tokenize().

github.com/openbabel/openbabel - 22187ea831358de13a2aba73f3439b4164170c34 authored over 16 years ago by Tim Vandermeersch <[email protected]>
forgot ChangeLog file

github.com/openbabel/openbabel - 7225743eb32043b73bc3121d918d55d8ec00724b authored over 16 years ago by Tim Vandermeersch <[email protected]>
Add MMFF94s

github.com/openbabel/openbabel - 81a250960f8fdf6af6f67977424c3f619a398286 authored over 16 years ago by Tim Vandermeersch <[email protected]>
Reimplement FOR_PAIRS_OF_MOL (2)

github.com/openbabel/openbabel - 3c8a3a544b645ca2cf5dd998078bd56755ce3b8f authored over 16 years ago by Tim Vandermeersch <[email protected]>
Reimplement FOR_PAIRS_OF_MOL

github.com/openbabel/openbabel - 60b02aceb28fe26cbfb2cbf60519a8587f082f2a authored over 16 years ago by Tim Vandermeersch <[email protected]>
* Reverted r2535 except for changes to scripts/perl/Makefile.PL

* scripts/openbabel-python.i: Updated SWIG interface file to ignore 21 methods of each std::vecto...

github.com/openbabel/openbabel - 625a89e3658043142eff3e5791c75e0be05c9856 authored over 16 years ago by Noel O'Boyle <[email protected]>
* src/formats/xtcformat.cpp: make confs a std::vector too. Was double

*confs = new double[natoms * 3].

github.com/openbabel/openbabel - 5b53678b4d0cf743a1ac39c1f39a748dc124d386 authored over 16 years ago by Tim Vandermeersch <[email protected]>
InChI uses recommend options, extend ThrowError, correct OBMol::GetTitle()

github.com/openbabel/openbabel - 0a0442f2d2f8996cd29227f5ce30573fb012e226 authored over 16 years ago by Chris Morley <[email protected]>
* src/formats/cssrformat.cpp, src/formats/MCDLformat.cpp,

src/formats/mmcifformat.cpp, src/formats/balstformat.cpp,
src/formats/chemdrawcdx...

github.com/openbabel/openbabel - 4980bd8617c6af4a1fac6e3024046747cc356e24 authored over 16 years ago by Tim Vandermeersch <[email protected]>
* src/chains.cpp, src/pointgroup.cpp, src/rotor.cpp: Some more sprintf

-> snprintf (I don't expect any problems here, but just in case...)

github.com/openbabel/openbabel - 9aef859991dadd3ae2f1bcc5f4d8068273d66dcf authored over 16 years ago by Tim Vandermeersch <[email protected]>
* include/openbabel/forcefield.cpp, src/forcefield.cpp,

src/forcefields/*: Replace sprintf(_logbuf, ...) with
snprintf(_logbuf, BUFF_SIZE).

github.com/openbabel/openbabel - 9cd6485051884880e7b895f05b20c18f05f51ec1 authored over 16 years ago by Tim Vandermeersch <[email protected]>
Some modifications to the xtc format to use C++ structures.

github.com/openbabel/openbabel - 95820b4fdcb2d1a6a55d4506d6e15cc369949ae0 authored over 16 years ago by Marcus D. Hanwell <[email protected]>
* src/parsmarts.cpp: Replace malloc/free with new/delete.

Replace realloc(array, size) with:
T *tmp = new T[size];
copy(array, ...

github.com/openbabel/openbabel - f6aced58f61b073d629d95a06694801c7e0ea2a6 authored over 16 years ago by Tim Vandermeersch <[email protected]>
replace delete with delete [] where needed.

github.com/openbabel/openbabel - 0bd7f9d16afed60517de0d560ebed3d8409ad868 authored over 16 years ago by Tim Vandermeersch <[email protected]>
* include/openbabel/chain.h, src/chain.cpp: Replace:

1) malloc/free with new/delete
2) new T[n] with std::vector (where possible)
...

github.com/openbabel/openbabel - f2b1dcce9ad7c636b10d1c3c653787344e7d6098 authored over 16 years ago by Tim Vandermeersch <[email protected]>
Some build system updates to build format plugins as modules.

github.com/openbabel/openbabel - 03b0f2586310631cfbc3f3eed2dd48d15e320b65 authored over 16 years ago by Marcus D. Hanwell <[email protected]>
GCC 4.3 fix - cstdlib needed for free calls.

github.com/openbabel/openbabel - 56a3021aca38913c97c5348f1a4fa2364b3db5fa authored over 16 years ago by Marcus D. Hanwell <[email protected]>
* include/openbabel/atom.h, src/atom.cpp: Add OBAtom::Duplcate()

which will copy everything except the internal index.

* include/openbabel/generi...

github.com/openbabel/openbabel - 206a272eae35ea0b5f2a8e955c5c62241f12f191 authored over 16 years ago by Geoffrey Hutchison <[email protected]>
Fixes for PR#1800968 and 1800694 -- incorrect Sybyl atom types.

github.com/openbabel/openbabel - 881152165576fc687f576e7823a490f8c351691e authored over 16 years ago by Geoffrey Hutchison <[email protected]>
Updated all line endings to "native" to fix PR#1989401.

github.com/openbabel/openbabel - f45a7f46b68101bcbde6d5e697a45ded201046bf authored over 16 years ago by Geoffrey Hutchison <[email protected]>
* src/kekulize.cpp (NewPerceiveKekulizeBonds): Give up on

kekulization when we find "cycles" with < 3 atoms. Sybyl mol2
labels some atoms a...

github.com/openbabel/openbabel - 8688111f1d57d2f6b4825c9c8c804938ea7e9e0b authored over 16 years ago by Geoffrey Hutchison <[email protected]>
* include/openbabel/forcefield.cpp: Change GetGradient(..., int terms

= ...) to GetGradient(..., int /*terms*/ = ...). (comiler warning:
unused paramet...

github.com/openbabel/openbabel - 612f1b1a948a56097f6fd68f4ddcd2c50ac55fab authored over 16 years ago by Tim Vandermeersch <[email protected]>
Fixed dangerous bug with non-canonical SMILES. Now output looks much better.

github.com/openbabel/openbabel - 2a6866f3008f6c44c953839e31e9ad029d034650 authored over 16 years ago by Geoffrey Hutchison <[email protected]>
* include/openbabel/mol.h, src/mol.cpp (GetTitle): Add a parameter

to replace newlines with spaces. Fixes PR#1984742.

github.com/openbabel/openbabel - 34bfd2b2045fd2a75da4936f401fe2523b539f62 authored over 16 years ago by Geoffrey Hutchison <[email protected]>
Remove KFReader for now -- does not cleanly compile on all platforms, needs

updates to work well with C++ streams.

github.com/openbabel/openbabel - 8967f518549e5884921b69d95a51bf3612ad0675 authored over 16 years ago by Geoffrey Hutchison <[email protected]>
Fix PR#1987694

github.com/openbabel/openbabel - 3133ec23acf532aad2d29391f61c6fd1efb527ac authored over 16 years ago by Geoffrey Hutchison <[email protected]>
Imbue input and output streams with C numeric locale.

github.com/openbabel/openbabel - baf0cd172ec9d290436e1ad235c368c30a8dc451 authored over 16 years ago by Geoffrey Hutchison <[email protected]>
* include/openbabel/builder.h, src/builder.cpp: Make most functions

static.

* src/mol.cpp: Use OBBuilder::GetNewBondVector() in AddHydrogens().

github.com/openbabel/openbabel - e95afa07ad7a83ac9b60f75f6c564bc992dd6d1a authored over 16 years ago by Tim Vandermeersch <[email protected]>
Use static cast in the min function.

github.com/openbabel/openbabel - bfa453705e1af13341e16d34d4149c78d80f94e7 authored over 16 years ago by Marcus D. Hanwell <[email protected]>
Update with C++ locales for input.

github.com/openbabel/openbabel - ebbe83fe7075efca52bad794afd8c39edc922941 authored over 16 years ago by Geoffrey Hutchison <[email protected]>
GetNewBondVector

github.com/openbabel/openbabel - 41c85cd67b1a19cd1357c3c5080334068e0700a7 authored over 16 years ago by Tim Vandermeersch <[email protected]>
GetFragment

github.com/openbabel/openbabel - 951371dcc2728c13b7ee442f6dc9c99ed1960b7f authored over 16 years ago by Tim Vandermeersch <[email protected]>
mdl fix

github.com/openbabel/openbabel - a58dac52dfeccf1881b4e2e00efd39a738aeaf26 authored over 16 years ago by Tim Vandermeersch <[email protected]>
Autoconf updates for uselocale.

github.com/openbabel/openbabel - 18980a0e0a3e3c17f1196a755c8ec3a705184d01 authored over 16 years ago by Geoffrey Hutchison <[email protected]>
* configure.in: Check for xlocale.h, locale.h, and uselocale functions.

* src/data.cpp, src/ops/loader.cpp, src/ops/optransform.cpp,
src/descriptors/gro...

github.com/openbabel/openbabel - b29e77e6b111046277468d60c28a74572c4842f2 authored over 16 years ago by Geoffrey Hutchison <[email protected]>
* include/openbabel/bond.h, include/openbabel/atom.h,

src/bond.cpp: Fixes for "const" correctness. It's now possible to
get the bond le...

github.com/openbabel/openbabel - 0538964c1aecac9b018c89d7ff3db1f315fe4453 authored over 16 years ago by Geoffrey Hutchison <[email protected]>
Fix for "M CHG" line contributed by Izhar.

github.com/openbabel/openbabel - 76b1439c0e6bab3086e0d23d180d2a6b2f57020a authored over 16 years ago by Geoffrey Hutchison <[email protected]>
* src/mol.cpp, include/openbabel/mol.h: Added iterative

GetFragment method to augment Separate(), contributed by Izhar.

github.com/openbabel/openbabel - 22e4c14b4b67987bea6518a790f5e71b2c08994e authored over 16 years ago by Geoffrey Hutchison <[email protected]>
* src/obiter.cpp: Fixes from Izhar for DFS and BFS iterators.

github.com/openbabel/openbabel - 279881f0d737c347fcfb1247ee5337f816f952a0 authored over 16 years ago by Geoffrey Hutchison <[email protected]>
* src/data.cpp, src/ops/loader.cpp, src/ops/optransform.cpp,

src/descriptors/groupcontrib.cpp, src/builder.cpp,
src/forcefields/forcefieldmm2....

github.com/openbabel/openbabel - f0a63323fe9443f4a3cb5b6a1a25a4e4417e388d authored over 16 years ago by Geoffrey Hutchison <[email protected]>
Updated all files to UNIX line-endings. Should fix PR#1989401.

github.com/openbabel/openbabel - 595ff141350e14fd02e3372d26089329e348979d authored over 16 years ago by Geoffrey Hutchison <[email protected]>
Makefile updates.

github.com/openbabel/openbabel - ef765f8cc6141bdf20203a5f5bd87e8c4bd5ee71 authored over 16 years ago by Geoffrey Hutchison <[email protected]>
Doxygen updates.

github.com/openbabel/openbabel - b79d5ea40de397c380fba1ec6dcd1e79420124d1 authored over 16 years ago by Geoffrey Hutchison <[email protected]>
Doxygen updates.

github.com/openbabel/openbabel - 1c87f2e0424843230b761e5b5b20ff9f2ff5f48e authored over 16 years ago by Geoffrey Hutchison <[email protected]>
Make sure to include CMakeLists.txt and other files in "dist" tar files.

github.com/openbabel/openbabel - ed8882f799fbc3e807b84429adc227bc5fc8d327 authored over 16 years ago by Geoffrey Hutchison <[email protected]>
Fix break with formula test caused by adding pH-dependent hydrogens for SMILES.

Only add pH-dependent hydrogens when requested explicitly.

github.com/openbabel/openbabel - 46421300daa1d33241f51557cfb60915219ab3b6 authored over 16 years ago by Geoffrey Hutchison <[email protected]>
* Doxygen, include/*.h, src/*.cpp: Update doxygen documentation.

github.com/openbabel/openbabel - 1681e218f0476775a4a4830276bea50dfe5419f8 authored over 16 years ago by Geoffrey Hutchison <[email protected]>
Remove unused file.

github.com/openbabel/openbabel - 28af0cc827d95c897affa7750456516860d5ad84 authored over 16 years ago by Geoffrey Hutchison <[email protected]>
Copy 4 characters in OBElement's constructor (needed for Uuh, ...)

github.com/openbabel/openbabel - ad337ac9856ec0112fa29c45169aef4f61a64584 authored over 16 years ago by Tim Vandermeersch <[email protected]>
* src/phmodel.cpp (OBPhModel::CorrectForPH): Fix PR#1835204. Allow

SMILES to have pH-correction. (i.e., only check for automatic
formal charges for ...

github.com/openbabel/openbabel - 77314775f61bbb7bab501157d58271d1a508f2b9 authored over 16 years ago by Geoffrey Hutchison <[email protected]>
Add new phmodel test in. Right now has two known failures.

github.com/openbabel/openbabel - ad54f96962466168b17260d134d03e36995d93a0 authored over 16 years ago by Geoffrey Hutchison <[email protected]>
Update "standard" SMILES labels and offer non-isomeric SMILES.

github.com/openbabel/openbabel - c0667470cb69a9c1a4c8d27c1c32b3260beb02a2 authored over 16 years ago by Geoffrey Hutchison <[email protected]>