Open Babel

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Analyzed 7 days ago based on code collected 7 days ago.

Commit Message	Contributor	Files Modified	Date
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Fix #860 in Moldenformat by removing two unnecessary getlines, which meant only every other atom was read.	chrismorl	More...	4 months ago
Add counting of SMARTS matches to -s option (opisomorph)	chrismorl	More...	4 months ago
Mod for g94 files, which seem to have one column fewer in the atom table. Fixes bug #841.	chrismorl	More...	5 months ago
Function to assign a specified total charge to atoms, arising from comments from Fulvio Ciriaco on the difficulty of converting gamessformat to InChI. Patch from him for gamessformat, and also for cmlformat to output total charge and spin multiplicity.	chrismorl	More...	5 months ago
Added more atom definitions for determining Enthalpy of vaporization from Gaussian output.	dspoel	More...	6 months ago
Corrected PNG2Format to allow no molecule title as suggested by Noel in #845, but also moved cairopainter from a class to a local variable in WriteMolecule() so that it it reinitialized between Convert clicks in the GUI.	chrismorl	More...	6 months ago
In the previous patch https://sourceforge.net/p/openbabel/patches/59/ I inadvertedly did not implement a constructor and destructor for a new class. This is now fixed. Another small fix is that the end-of-file is now checked for using the normal file stream function, rather than checking for a string.	dspoel	More...	6 months ago
mdlvalence.h, mdlformat.cpp: Add Roger's mdlvalence patch that sets the implicit valence at the point of reading a MOL file. This uses the MDL valence model.	baoilleach	More...	6 months ago
Correct mmff94 test caffeine structure, and update corresponding test results for mmff94. The original structure had two neutral 4-coordinate nitrogens.	baoilleach	More...	6 months ago
mmff94results.txt: Test results updated for buckyball failure due to change of SSSR.	baoilleach	More...	6 months ago
dded options to the OBStericConformerFilter class, so one can control the factor applied to VdW radii. Also put a flag to inlcude or not the hydrogens in the test. Added a new constructor with default values providing the same behavior as the preceeding one, so it is transparent to existing code.	benoit-leblanc	More...	6 months ago
Add capability of outputting the duplicate molecules in --unique	chrismorl	More...	7 months ago
Update src/formats/smiley.h after testing using MSVC2010.	timvdm	More...	7 months ago
Add SMILES read-only format using the Smiley parser. File extension is *.smy. Out of 1M read SMILES, 3604 (0.3%) are not written out exactly the same but these are problems in the OBFormat, not the Smiley parser.	timvdm	More...	7 months ago
Contribution from Roger Sayle... Overhaul ring perception by replacing several algorithms by one efficient O(N) algorithm. Specifically OBBond::IsClosure, OBRing::DetermineFRJ, OBRing::FindRings, OBRing::FindRingAtomsAndBonds now all call the internal function FindRingAtomsAndBonds2 (no API change). Previously this effort was duplicated (i.e. repeated) and was O(N^2). The particular SSSR returned has changed, and so ringtest and smartstest had to be updated. There is still one failing test for mmff94 that needs to be sorted out.	baoilleach	More...	7 months ago
mol.cpp: OBMol::Separate(). Update for previous commit. Forgot to handle ImplicitRefs.	baoilleach	More...	7 months ago
smartstest: Bugfix for when a smarts test failure occurs. Previously all tests after a failing test would also fail.	baoilleach	More...	7 months ago
mol.cpp: I've updated OBMol::GetNextFragment to the new stereo system. Previously calling OBMol::Separate resulted in a loss of stereo in the separated molecules.	baoilleach	More...	7 months ago
Patch from David van der Spoel to extract from Gaussian: true enthalpy of formation, quadrupole, polarizability tensor, electrostatic potential fitting points and potential values, and info on program name and version, method of the calculation (e.g. B3LYP) and basis set. #59	chrismorl	More...	7 months ago
Update the Windows Python installer.	baoilleach	More...	8 months ago

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