openbabel commits | Ecosyste.ms: OpenCollective

Allow non-isomeric SMILES and attempt to fix ordering of regular SMILES a bit.

github.com/openbabel/openbabel - a5baae18eda31721a84ff46b94a7279d108bf8d5 authored over 16 years ago by Geoffrey Hutchison <[email protected]>

* src/formats/smilesformat.cpp: Add initial pass at "standard"

SMILES labels.

github.com/openbabel/openbabel - c326357a68562d7df349367a2407b014c1362422 authored over 16 years ago by Geoffrey Hutchison <[email protected]>

* src/formats/mdlformat.cpp: Add a check for EOF before reading,

as suggested by Izhar.

github.com/openbabel/openbabel - eee9f1b13682f6250e56dd6112263dae860c9620 authored over 16 years ago by Geoffrey Hutchison <[email protected]>

Updated version from Tim's changes.

github.com/openbabel/openbabel - 7f8c2aa24ee59d6f7303deb8934b0188ba8a390c authored over 16 years ago by Geoffrey Hutchison <[email protected]>

Minor changes to Fingerprint format

github.com/openbabel/openbabel - cf07534058a76b02c3a73f482eb6987cf3d7b1ac authored over 16 years ago by Chris Morley <[email protected]>

Tidy SMILES format

github.com/openbabel/openbabel - 0c8dc69b961d038aa155f889b0788f2b356ee90d authored over 16 years ago by Chris Morley <[email protected]>

* include/openbabel/phmodel.h, src/phmodel.cpp: Changes to OBPhModel,

use the Henderson-Hasselbalch formula to determine protonation states.
Updated do...

github.com/openbabel/openbabel - 5efb4aff9a4b5740bffa17b0245569ee12c1bf81 authored over 16 years ago by Tim Vandermeersch <[email protected]>

* configure.in, configure: Update to build libinchi by default.

Bump to 2.2.0b6 for next (last?) snapshot.

github.com/openbabel/openbabel - 9d809f25c5069d8824491919f44d15312b946261 authored over 16 years ago by Geoffrey Hutchison <[email protected]>

* src/obconversion.cpp: Add stdlib.h to hopefully solve

PR#1985717.

github.com/openbabel/openbabel - 1c3feefb207885eee624e8cf7499826a32a736c3 authored over 16 years ago by Geoffrey Hutchison <[email protected]>

Split python bindings into multiple pieces. Should solve PR#1905826.

github.com/openbabel/openbabel - 024240cd783364934b54bef875a2e9f65d1eb2dc authored over 16 years ago by Geoffrey Hutchison <[email protected]>

* src/formats/smilesformat.cpp: Incorporate cansmilesformat

code. Now all SMILES export goes through Craig's cleaner,
less-buggy code. Curren...

github.com/openbabel/openbabel - df878e56485b2530e9ffc400dc90ea19e23d8f78 authored over 16 years ago by Geoffrey Hutchison <[email protected]>

Fix bug 1984660: piping with titleless mol files

github.com/openbabel/openbabel - 9e37ad6c239d6f57a764a7acafb9e4d2bea8a118 authored over 16 years ago by Chris Morley <[email protected]>

Tidy to reduce compiler warnings

github.com/openbabel/openbabel - 5a8949eb924020f3e5bd621258c16d9202cb5de5 authored over 16 years ago by Chris Morley <[email protected]>

Minor fixes to SWIG generation -- should provide slightly smaller code generation.

github.com/openbabel/openbabel - fcaf23194ff0afe7535480ea40b470b33736eb79 authored over 16 years ago by Geoffrey Hutchison <[email protected]>

* src/formats/mopacformat.cpp: Fix for PR#1978982 with reading

Mopac 2007 force calculations.

* src/formats/atomrecord.cpp: Fix SetAtomID as re...

github.com/openbabel/openbabel - b7af41ac9bb42b16104bc0c200d4bf0b351372bf authored over 16 years ago by Geoffrey Hutchison <[email protected]>

* src/formats/adfformat.cpp, src/formats/Makefile.am: Add KFReader

and ArrayList code contributed under LGPL by SCM, Inc. for
improved ADF binary su...

github.com/openbabel/openbabel - 390e07e7ab332e43cffaa94e7dd1196b844c19f9 authored over 16 years ago by Geoffrey Hutchison <[email protected]>

Fingerprint and fastsearch deficiencies raised by Andrew Dalke

github.com/openbabel/openbabel - dbc0086355b55f0943df60e3dfa9522f8f61391f authored over 16 years ago by Chris Morley <[email protected]>

* src/residue.cpp (GetResidueNumber): Fix bug reported by Izhar

Wallach.

github.com/openbabel/openbabel - 82a94325533e8618d2e937b0b2d1196571784040 authored over 16 years ago by Geoffrey Hutchison <[email protected]>

* src/forcefields/forcefielduff.cpp: Fix error reported by Chris

Morley with Microsoft compiler -- don't duplicate loop variable names.

github.com/openbabel/openbabel - cdf322b758c8ecee7b39d42768fc479a89e4cad3 authored over 16 years ago by Geoffrey Hutchison <[email protected]>

* data/atomtyp.txt, data/atomtyp.h: Add hybridization rules for

Si, Al, Ge, As, Se, and Te. (Atom typing and valence rules need to
be generalized...

github.com/openbabel/openbabel - 4723623ed5c397be48c941cfbf1a6f8200379dbb authored over 16 years ago by Geoffrey Hutchison <[email protected]>

* src/formats/qchemformat.cpp, src/formats/gamessformat.cpp,

src/formats/gaussformat.cpp, src/formats/fchkformat.cpp: Add
support for reading ...

github.com/openbabel/openbabel - 73e11c74f08c85d1eb636513e639a8b705ed49a2 authored over 16 years ago by Geoffrey Hutchison <[email protected]>

Added extra checks in AddHydrogens for finite hydrogen coordinates. Also added some extra checks in the GetNewBondVector function to check for sane numbers.

github.com/openbabel/openbabel - c6fe300d0ff8b23296fca1b8a95fda6079632169 authored over 16 years ago by Marcus D. Hanwell <[email protected]>

* Makefile.am, Makefile.in: Correct small automake typo with

"autoconf" libtool macro directory.

* configure: Regenerated using autogen.sh.

github.com/openbabel/openbabel - 8f291e34907ce6ffd875f7d49f5c2452ad108a7a authored over 16 years ago by Geoffrey Hutchison <[email protected]>

* include/openbabel/grid.h: Fix compiler warning -- make sure to

return values in all methods.

github.com/openbabel/openbabel - fee9e64a2e82ea688ca630a9fefe91b18476dde9 authored over 16 years ago by Geoffrey Hutchison <[email protected]>

* src/forcefield.cpp: Fix compiler warning "default" not "dafault"

in switch statements.

github.com/openbabel/openbabel - f456ca9e723ca4516536ad134ccffafe056f6874 authored over 16 years ago by Geoffrey Hutchison <[email protected]>

* src/formats/atomrecord.cpp: Call OBAtom::ForceImplH() for all atoms.

Loading a pdb file and calling OBMol::AddHydrogens() added only on
hydrogen.

github.com/openbabel/openbabel - 45051d1decbee3511fbe5eeb4dafc163cfd6cfb7 authored over 16 years ago by Tim Vandermeersch <[email protected]>

2005-05-31 Noel O'Boyle <[email protected]>

* scripts/openbabel-csharp.i: Fixed two of the three remaining
std::vectors based on examples ...

github.com/openbabel/openbabel - 58766a72f039eb58dc2f4794c0b030a4502517b3 authored over 16 years ago by Noel O'Boyle <[email protected]>

* scripts/openbabel-csharp.i: Fixed most of the std::vectors by using weird macro described in std_vector.i in the SWIG distribution.

github.com/openbabel/openbabel - 529fcf9c48497d9617a454f1ef154374d557b888 authored over 16 years ago by Noel O'Boyle <[email protected]>

Stopped wx-config getting called unless wx-gui is enabled.

github.com/openbabel/openbabel - f341d8b072fedbaeb4e249fee63573e38210df55 authored over 16 years ago by Marcus D. Hanwell <[email protected]>

scripts/openbabel-csharp.i: Added missing header file to SWIG wrapper. Also

removed several of the vector templates. These don't seem to be
handled correctly by SWIG (should...

github.com/openbabel/openbabel - 6fde17a3b3ae92e42b8caadda4e3f7c36de7a998 authored over 16 years ago by Noel O'Boyle <[email protected]>

remove debug output.

github.com/openbabel/openbabel - 90122efc79a8759d5a1b3c2cd4e68bd6f78cacc1 authored over 16 years ago by Tim Vandermeersch <[email protected]>

* src/forcefield.cpp: OBFFConstraints::Clear(), clear all the bitvecs.

ConjugateGradientsTakeNSteps(), set _grad1[] to (0,0,0) when atom is
fixed and no...

github.com/openbabel/openbabel - d0095e1377321c5f9fc905a2db18101d952b4737 authored over 16 years ago by Tim Vandermeersch <[email protected]>

Generate C# bindings automatically.

github.com/openbabel/openbabel - 8a9d457f2338e7a9c299cce1e761b106b8990d6f authored over 16 years ago by Geoffrey Hutchison <[email protected]>

Add GAMESS-US support for reading dipole moment and multiple conformers.

github.com/openbabel/openbabel - c32ee6c74c7706b1cf180ebf8d248d59022150a4 authored over 16 years ago by Geoffrey Hutchison <[email protected]>

* scripts/openbabel-perl.i, scripts/perl/Makefile.PL:

Fix up Perl scripting. Now works on Mac OS X and appears to have
clean converison...

github.com/openbabel/openbabel - 0044d9545e28cd2041772fc5648e5a22e35dda85 authored over 16 years ago by Geoffrey Hutchison <[email protected]>

Tidy up Windows projects OBCSharp and OBJava

github.com/openbabel/openbabel - 64501c62309c585d6165637b6eec7b56c0c162ff authored over 16 years ago by Chris Morley <[email protected]>

Updated with automake.

github.com/openbabel/openbabel - 7b1b25bfcd8e6515815d00d63d37bbd54f53e9ba authored over 16 years ago by Geoffrey Hutchison <[email protected]>

* src/formats/adfformat.cpp (OBT41Format::ReadMolecule): Convert

from zyx format in ADF files to xyz in Open Babel for cubes. Only
keep cubes whic...

github.com/openbabel/openbabel - 8616f201506170d4ed941526df7165ec0304eab4 authored over 16 years ago by Geoffrey Hutchison <[email protected]>

Updated makefiles to make sure XML formats go into versioned directories too.

github.com/openbabel/openbabel - e5e696a92e0e0a600b6625b978f0a2a313f29729 authored over 16 years ago by Geoffrey Hutchison <[email protected]>

Fixed PR 1975137 - atoi, strtol require null terminated strings.

github.com/openbabel/openbabel - 4cf2e7e5bdef07688aec41a8762f3dfd5390d222 authored over 16 years ago by Marcus D. Hanwell <[email protected]>

Fix src/obiter.cpp... (Chris and I had made the same changes and I had left one change twice)

github.com/openbabel/openbabel - 599bb25a62734e6b3496dbbf176d131768b291c9 authored over 16 years ago by Tim Vandermeersch <[email protected]>

* src/obiter.cpp: (same as Chris' commit, but let's do the same for angles)

Make sure to always set _i, even when _vtorsion is empty.
Otherwise OBMolTorsionIter::bool() wi...

github.com/openbabel/openbabel - 1749d849edb52eac4795eb2cbe192cf24a3eaadc authored over 16 years ago by Tim Vandermeersch <[email protected]>

Stop OBMolTorsionIter crashing when no torsions

github.com/openbabel/openbabel - 27e1ea3ee23d4e1c911cc1156813bf325bb91bda authored over 16 years ago by Chris Morley <[email protected]>

* src/formats/hinformat.cpp: Fix PR#1947913 with hang during HIN

reading.

github.com/openbabel/openbabel - 86f92de846302af76c966db7a083e964c58c7b98 authored over 16 years ago by Geoffrey Hutchison <[email protected]>

Fix PR#1755603 to include GUI build files for Windows.

github.com/openbabel/openbabel - f558aea1c89b86c7650bc6652d0e0804f8100b68 authored over 16 years ago by Geoffrey Hutchison <[email protected]>

Updaed atom type header.

github.com/openbabel/openbabel - e1d98b1ed9cc26cd6d529184aef01a6db2cd9e83 authored over 16 years ago by Geoffrey Hutchison <[email protected]>

* src/Makefile.* src/formats/Makefile.*: Add versioned install

directories for formats. Fixes PR#1905093.

github.com/openbabel/openbabel - d2c5d83c5e07d56890b4a21e606d4461b8970dd1 authored over 16 years ago by Geoffrey Hutchison <[email protected]>

(Forgot to check in these files)

github.com/openbabel/openbabel - c57ebdeed899c82b3479c10619597b6d4288c44a authored over 16 years ago by Noel O'Boyle <[email protected]>

* scripts/openbabel-csharp.i: Creating SWIG wrapper for C#

* windows-vc2005/OpenBabelOBF.sln, OBJava, OBCSharp: Creating projects for OBJava and OBCSharp

github.com/openbabel/openbabel - 9f793e59c1ecd8062d1e618926f9a3374af6eb0c authored over 16 years ago by Noel O'Boyle <[email protected]>

github.com/openbabel/openbabel - 930bfc389e7cf3e0b08cf842fe5162af45cef003 authored over 16 years ago by Tim Vandermeersch <[email protected]>

Example program for Windows OBF build

github.com/openbabel/openbabel - 68b1ba4751e9819cb9c55e10f3caef64771be471 authored over 16 years ago by Chris Morley <[email protected]>

* src/forcefield.cpp: Setup(), delete TorsionData before using

FOR_TORSION_OF_MOL. (fixed #1954233)

* windows-vc2005/OBCommonFormats/OBCommonFormats.vcproj: ...

github.com/openbabel/openbabel - e611eb59460160626394d58f36cee0a11b6ede79 authored over 16 years ago by Tim Vandermeersch <[email protected]>

Updated instructions for using Java bindings on Linux

github.com/openbabel/openbabel - d7b9f0a1c610e1909ba2b9a66a17f23c2a252f6f authored over 16 years ago by Noel O'Boyle <[email protected]>

* windows-vc2005/openbabel.sln: remove non-existing OBPython and test,

add template.

* windows-vc2005/OpenBabelDLL/OpenBabelDLL.vcproj: move obmolecformats
from fo...

github.com/openbabel/openbabel - 3c16399947574c47f3217ba2c398a0923eb503b0 authored over 16 years ago by Tim Vandermeersch <[email protected]>

Removed extra qualification on OpenInAndOutFiles which broke compilation here.

github.com/openbabel/openbabel - 574f3d22f8279d5cef3b83c5a87367cf97fa447f authored over 16 years ago by Marcus D. Hanwell <[email protected]>

Use the given filename, not traj.xtc

github.com/openbabel/openbabel - adbd4355fdbbdae7c08d2f77d1c83135e8e4095e authored over 16 years ago by Tim Vandermeersch <[email protected]>

Add OBConversion::OpenInAndOutFiles to aid scripting

github.com/openbabel/openbabel - 32c488cff4853c4658cfa1d8d78cc44b8b2552aa authored over 16 years ago by Chris Morley <[email protected]>

* src/mol.cpp: SetTorsion(), move j=*i out of this for loop:

for (i = atom.begin(), j = *i; ... ; i++, j = *i)
This was causing weird results in windows (MSVC...

github.com/openbabel/openbabel - c04dbf9b8b438df2cd563e73cfecd3609d6372f8 authored over 16 years ago by Tim Vandermeersch <[email protected]>

Applied Jean Brefort's patch to fix leading spaces on atom refs bug #1965086

github.com/openbabel/openbabel - ebb49471412f55197c697debbd556f6eebfbe12d authored over 16 years ago by Chris Morley <[email protected]>

github.com/openbabel/openbabel - 57ce16b363c0e1f363d0d65e68129b7297b75dbb authored over 16 years ago by Chris Morley <[email protected]>

Pybel: minor fix to test suite for running outside cinfony

github.com/openbabel/openbabel - a9195af4df5390cbd341981eb22b60f72f39a922 authored over 16 years ago by Noel O'Boyle <[email protected]>

Pybel: Synching with cinfony, and getting ready for release as 1.3

github.com/openbabel/openbabel - 79b8f3db20084414bfff8ab781276fca8998090a authored over 16 years ago by Noel O'Boyle <[email protected]>

Correct implicit valence for [N-]

github.com/openbabel/openbabel - 69ab8be2a8b3f43e830c74805dd8737b1cccb6ab authored over 16 years ago by Chris Morley <[email protected]>

Fixed the CMake version number, added CMake policy for CMake 2.6 and added the ability to set the library directory.

github.com/openbabel/openbabel - a50ffd979790901b13184dba4a04a2c108a85e6a authored over 16 years ago by Marcus D. Hanwell <[email protected]>

Forgot file...

github.com/openbabel/openbabel - 883a582896d8cf395d6af9ef86b498b06011dba3 authored over 16 years ago by Tim Vandermeersch <[email protected]>

* src/mol.cpp: copy OBChiralData for all atoms in operator=.

* include/openbabel/builder.h, src/builder.cpp: Added
Swap(...) : swap the posit...

github.com/openbabel/openbabel - 409791b0102e8ac0b156b7bd6bdac27e0cbcdd7f authored over 16 years ago by Tim Vandermeersch <[email protected]>

Changes from avogadro win32 build:

* include/openbabel/obutil.h: Change std::min(a,b) into std::min<const
double>(a...

github.com/openbabel/openbabel - 36bead72773648886d6a36f2fdc649399cc02584 authored over 16 years ago by Tim Vandermeersch <[email protected]>

* include/openbabel/forcefield.h, src/forcefield.cpp: rename _T to

_temp. (_T is more likely to be defined elsewhere compared to _temp).

github.com/openbabel/openbabel - f0d72d0837e1178a7f205606fd883627d2fb4100 authored over 16 years ago by Tim Vandermeersch <[email protected]>

Forgot Makefile.in.

github.com/openbabel/openbabel - da59bb5f0bb254545e164732c40508fdfddbb14c authored over 16 years ago by Geoffrey Hutchison <[email protected]>

* include/openbabel/grid.h, src/grid.cpp,

include/openbabel/griddata.h, src/griddata.cpp: Some 'const'
updates.

* ...

github.com/openbabel/openbabel - c6fdf2eeb4c102531db97b71aa663d9501bbacf9 authored over 16 years ago by Geoffrey Hutchison <[email protected]>

Handle more cases to find the formal charge in the atom symbol, e.g. "O--"

github.com/openbabel/openbabel - 705b95d97eae2570dedae09c107b0e6e72b9d284 authored over 16 years ago by Vincent Favre-Nicolin <[email protected]>

Handle the case where the charge is given by a lone "-" sign in the symbol, e.g. "Ti-"

github.com/openbabel/openbabel - 05cab61da2ce886a3837517b953d2b2369e69ef2 authored over 16 years ago by Vincent Favre-Nicolin <[email protected]>

Separate symbol from charge when using _atom_site_type_symbol, and set formal charge for the atom.

github.com/openbabel/openbabel - 9e76537995e09172c9c633120856ce57bf722118 authored over 16 years ago by Vincent Favre-Nicolin <[email protected]>

* scripts/java/OBTest.java: Bring back test program.

* scripts/openbabel-java.i, scripts/openbabel-perl.i,
scripts/openbabel-ruby.i: ...

github.com/openbabel/openbabel - 889fba2d2078443dbea06b71b9fef4c0451b22a8 authored over 16 years ago by Geoffrey Hutchison <[email protected]>

* include/openbabel/forcefield.h, src/forcefield.cpp: Added functions

to temporarily ignore or fix an atom. This allows interactive programs
to use thi...

github.com/openbabel/openbabel - 6d97fbc5bf886a117fac2be076421b1945b48932 authored over 16 years ago by Tim Vandermeersch <[email protected]>

* src/formats/CMakeList.txt: Add xtc format for non-WIN32 platforms.

github.com/openbabel/openbabel - 044d200cfe0b4087188a9e41b50368d1f338c146 authored over 16 years ago by Tim Vandermeersch <[email protected]>

Added some const to GetAtom / GetBond / GetResidue

github.com/openbabel/openbabel - 5de98dd9ea65eaf04d630c776ad1ee7f9c2dd520 authored over 16 years ago by Donald Ephraim Curtis <[email protected]>

* src/obconversion.cpp: save the filename in ReadFile (needed for xtc

format).

github.com/openbabel/openbabel - df33f350a63348d2e3d61100fc20b76c988830ec authored over 16 years ago by Tim Vandermeersch <[email protected]>

* src/formats/xtcformat.cpp: Portable compressed trajectory file

format. Used by gromacs. Since there is no real API to handle
trajectories at the...

github.com/openbabel/openbabel - 2819ee656a5c4f07758ccb9a6142665e29af5dc5 authored over 16 years ago by Tim Vandermeersch <[email protected]>

* src/atom.cpp: Replace implementation for

bool IsHbondDonor() { return MatchesSMARTS("[$([#8,#7H,#9;!H0])]"); }
with C++ co...

github.com/openbabel/openbabel - 60c641e4cd92765607a629cf8805be1195d8f6e3 authored over 16 years ago by Tim Vandermeersch <[email protected]>

Fix a bug with string termination on 3-character element symbols reported

by Benoit.

github.com/openbabel/openbabel - 085d01b753c83288e064bc3b876b0705aa289857 authored over 16 years ago by Geoffrey Hutchison <[email protected]>

windows-vc2005/OBPythonOBF/setup.py: Adding missing oberror.dll

github.com/openbabel/openbabel - 0ad30a8061e1879dea02bc00f3d4be3d2876f06c authored over 16 years ago by Noel O'Boyle <[email protected]>

Minor modifications to grid data to support ADF grids.

github.com/openbabel/openbabel - 4f38679f2b012df653bc318c43a7d8c5d63747d3 authored over 16 years ago by Geoffrey Hutchison <[email protected]>

* src/formats/opendxformat.cpp: Bug fixing. Now roundtrips OpenDX

data from APBS. The format will create an empty OBMol with
attached OBGridData.

github.com/openbabel/openbabel - 07ed1e61bc8e14e2463247a168a108867af24584 authored over 16 years ago by Geoffrey Hutchison <[email protected]>

* include/openbabel/mol.h, src/mol.cpp (DeleteAtom, DeleteBond,

DeleteResidue): Update to allow the user to free an atom, bond or
residue (i.e., ...

github.com/openbabel/openbabel - e6f82b19702e1ed39c3c3c8d6afe91ce80240c79 authored over 16 years ago by Geoffrey Hutchison <[email protected]>

* scripts/python/pybel.py: Synch with cinfony

github.com/openbabel/openbabel - ea6d70b717deb6651f5806567fd0e2e8a40c7d17 authored over 16 years ago by Noel O'Boyle <[email protected]>

* src/forcefield.cpp: initialize static _constraints to a

OBFFConstraints object.

github.com/openbabel/openbabel - 3081c9b391629e2f59535a8c244f2de770cda3c9 authored over 16 years ago by Tim Vandermeersch <[email protected]>

* src/parsmarts.cpp: Add if(_pat) before _pat->...(). This was causing

Avogadro to crash here sometimes.

github.com/openbabel/openbabel - 0593d732b48506bb4e34e275fb673a764051933c authored over 16 years ago by Tim Vandermeersch <[email protected]>

Another attempt to update the autotools build to fix Noel's problems.

github.com/openbabel/openbabel - f2ced46e3bafd3c0c592ade3361736920a6df471 authored over 16 years ago by Geoffrey Hutchison <[email protected]>

Updated results to match recent UFF changes.

github.com/openbabel/openbabel - f2c61020c41dbe4791bb2498128f025a28e940d5 authored over 16 years ago by Geoffrey Hutchison <[email protected]>

* include/openbabel/Makefile.am: babelconfig.h is not removed

automatically. Added it to DISTCLEANFILES.

Can someone with the correct autotools versions reb...

github.com/openbabel/openbabel - a6a538620ad921e5e4fe47b2c3b9eee88ae0b10e authored over 16 years ago by Daniel Leidert <[email protected]>

* autogen.sh: Force aclocal and autoheader to regenerate files to

avoid timestamp issues (probably not necessary for automake and
autoconf).

github.com/openbabel/openbabel - d6d017cca352676cca2a2730699e052b84a47390 authored over 16 years ago by Daniel Leidert <[email protected]>

Just set executable permissions for the script (no ChangeLog entry for this

change).

github.com/openbabel/openbabel - 40a0336fdc4aee1beabc2f5d721ad992370cf326 authored over 16 years ago by Daniel Leidert <[email protected]>

* src/formats/adfformat.cpp, src/formats/t41data.h: Initial import

of Molekel Tape41 support for ADF.

github.com/openbabel/openbabel - 67c55618c4ec6c02421acedefe3fed6beb6e1c1c authored over 16 years ago by Geoffrey Hutchison <[email protected]>

* src/formats/gaussformat.cpp: Prevent crash with incorrect partial charges.

github.com/openbabel/openbabel - 687736dcee4e4b495e84cb885dec67e256c065b7 authored over 16 years ago by Geoffrey Hutchison <[email protected]>

* src/mol.cpp: Ensure energy is always 0.0.

github.com/openbabel/openbabel - 2d2120c72b77a82d0af575e2409f79724e130bb1 authored over 16 years ago by Geoffrey Hutchison <[email protected]>

* include/openbabel/base.h, include/openbabel/generic.h: New class

for 3x3 matrix data (e.g., quadrupole moments).

github.com/openbabel/openbabel - 57e965b95477da725d766773d2ab1df785112ab5 authored over 16 years ago by Geoffrey Hutchison <[email protected]>

Fixed the babelconfig.h file - typo spotted...

github.com/openbabel/openbabel - 0f64dd6a3d0d1f0075c0fedca4ae985c40353ee3 authored over 16 years ago by Marcus D. Hanwell <[email protected]>

* windows-vc2005/OBPythonOBF/setup.py: Minor changes to install the correct OBFs in the Python Windows install

github.com/openbabel/openbabel - d761f7ff55bba7515c05f5c7d17cd9762ae1121f authored over 16 years ago by Noel O'Boyle <[email protected]>

* include/openbabel/forcefield.h, src/forcefield.cpp: Make

OBForceField::_constraints static.

github.com/openbabel/openbabel - 41c3f0ad130970e39107c9c235c1b5041ea82564 authored over 16 years ago by Tim Vandermeersch <[email protected]>