openbabel

charges

refactor: use std::erf and std::erfc (c++11)

2026-05-25 07:26:11 +09:00

depict

Merge branch 'master' of github.com:openbabel/openbabel into maybe_unused

2026-05-19 14:06:59 -04:00

descriptors

style: comment out unused parameters

2026-05-08 14:52:25 +09:00

fingerprints

style: comment out unused parameters

2026-05-08 14:52:25 +09:00

forcefields

Fix several potential integer overflow issues

2026-07-03 12:11:33 -04:00

formats

Fix BGF overflow reported by @rphang

2026-08-18 15:02:36 -04:00

GUI

Merge branch 'master' of github.com:openbabel/openbabel into maybe_unused

2026-05-19 14:06:59 -04:00

math

Refactor to remove many internal deprecated warnings

2026-05-23 14:07:45 -04:00

ops

Fix a double-free bug in GA conformer search found via Avogadro

2026-08-06 23:39:13 -04:00

stereo

Merge branch 'master' into fix-fuzz12

2026-06-22 16:46:37 -04:00

alias.cpp

Merge pull request #2909 from romanbsd/add-ket-format

2026-05-22 23:32:04 -04:00

atom.cpp

Refactor to remove many internal deprecated warnings

2026-05-23 14:07:45 -04:00

base.cpp

Another check for null data before access in OBBase

2026-05-24 21:18:50 -04:00

bitvec.cpp

Changes needed to compile with C++17

2017-08-23 14:53:31 -06:00

bond.cpp

Switch internal use of IsNear / IsNearZero to std::fabs

2026-05-19 10:31:36 -04:00

bondtyper.cpp

More nullptr conversions

2020-05-08 09:59:57 -04:00

builder.cpp

Added null dereference checks for hardening

2026-06-11 13:31:43 -04:00

canon.cpp

Fix GCC compile error

2026-06-22 18:25:49 -04:00

chains.cpp

Fix chains crash with empty element strings (e.g., 0, Z > 118)

2026-05-18 15:03:32 -04:00

chargemodel.cpp

Remove more includes in headers

2019-03-30 20:00:58 +00:00

CMakeLists.txt

build: bump tree.hh to 3.18

2026-09-08 20:09:12 +09:00

config.h.cmake

Default to USE_RANDOMMT and add as a CMake flag to turn off

2026-05-15 11:39:32 -04:00

conformersearch.cpp

Merge branch 'master' of github.com:openbabel/openbabel into maybe_unused

2026-05-19 14:06:59 -04:00

confsearch.cpp

build: bump tree.hh to 3.18

2026-09-08 20:09:12 +09:00

data_utilities.cpp

Replace NULL with nullptr (C++11)

2020-05-07 07:24:29 +09:00

data.cpp

Implement fuzz_convert fuzzer

2024-12-07 15:04:38 +02:00

descriptor.cpp

Replace NULL with nullptr (C++11)

2020-05-07 07:24:29 +09:00

distgeom.cpp

Merge branch 'master' of github.com:openbabel/openbabel into mt19937_64

2026-05-15 09:08:51 -04:00

dlhandler_unix.cpp

style: comment out unused parameters

2026-05-08 14:52:25 +09:00

dlhandler_win32.cpp

Bumping the major version requires more changes throughout the library.

2019-09-19 14:16:12 +01:00

doxygen_pages.cpp

Fix cmake versions

2025-07-07 16:25:32 +01:00

elements.cpp

Support D/T in GetAtomicNum()

2019-11-26 21:15:06 +00:00

elementtable.h

Hyperlink DOIs to preferred resolver

2018-11-11 15:18:22 +01:00

fingerprint.cpp

Merge remote-tracking branch 'openbabel/master' into some_tests

2019-09-19 13:45:41 -04:00

forcefield.cpp

Fix several potential integer overflow issues

2026-07-03 12:11:33 -04:00

format.cpp

Fix a rare leak from fuzz testing when writing

2026-07-02 14:02:01 -04:00

generic.cpp

More nullptr conversions

2020-05-08 09:59:57 -04:00

graphsym.cpp

Fix crash from large SD file due to recursion in graphsym

2026-08-18 10:21:09 -04:00

grid.cpp

Replace NULL with nullptr (C++11)

2020-05-07 07:24:29 +09:00

griddata.cpp

Fix fuzz bug with malformed cube data

2026-05-21 10:56:52 -04:00

isomorphism.cpp

style: comment out unused parameters

2026-05-08 14:52:25 +09:00

kekulize.cpp

Fix a fuzz issue with a huge aromatic system

2026-05-16 15:55:13 -04:00

locale.cpp

Replace deprecated C headers with C++ alternatives

2021-06-16 18:06:56 +09:00

macrocycle.cpp

Fix compile errors

2026-05-17 20:12:16 -04:00

matrix.cpp

Update website to openbabel.org (long overdue).

2010-10-10 01:24:39 +00:00

mcdlutil.cpp

Fix crash in SVG export - layout caused sqrt(negative)

2026-08-18 10:39:27 -04:00

memcpy.c

Added support for old version of GLIBC

2013-10-03 14:20:01 +02:00

mol.cpp

Merge branch 'master' of github.com:openbabel/openbabel into fix-integer-overflow

2026-07-03 13:08:42 -04:00

molchrg.cpp

Switch internal use of IsNear / IsNearZero to std::fabs

2026-05-19 10:31:36 -04:00

obconversion.cpp

fix: add a missed header inclusion (-Wdelete-incomplete)

2026-05-26 17:23:44 +09:00

oberror.cpp

clang-tidy: readability-delete-null-pointer

2021-06-14 18:40:48 +09:00

obfunctions.cpp

Rename or add Valence and Degree methods of OBAtom

2019-04-22 16:15:59 +01:00

obiter.cpp

Fix ring iterations w/no rings

2020-11-02 14:19:46 -05:00

obmolecformat.cpp

refactor: always use std::shared_ptr (#2501 )

2022-07-26 22:16:44 -04:00

obutil.cpp

refactor: add OB_DEPRECATED and OB_DEPRECATED_MSG macros

2022-07-30 22:41:23 +09:00

op.cpp

Doc updates...

2010-10-24 22:03:23 +00:00

parsmart.cpp

Add a maximum SMARTS length of 8192 characters

2026-05-25 20:59:53 -04:00

patty.cpp

Replace NULL with nullptr (C++11)

2020-05-07 07:24:29 +09:00

phmodel.cpp

Fix several potential integer overflow issues

2026-07-03 12:11:33 -04:00

plugin.cpp

build!: drop eigen2

2026-05-09 02:16:35 +09:00

pointgroup.cpp

Replace deprecated C headers with C++ alternatives

2021-06-16 18:06:56 +09:00

query.cpp

Add c standard libs required for g++ builds.

2019-04-06 16:40:50 +01:00

rand.cpp

feat: implement OpenBabel::OBRandomMT as a wrapper of std::mt19937_64

2026-05-12 04:21:24 +09:00

rand.h

feat: implement OpenBabel::OBRandomMT as a wrapper of std::mt19937_64

2026-05-12 04:21:24 +09:00

RDKitConv.cpp

Update website to openbabel.org (long overdue).

2010-10-10 01:24:39 +00:00

reactionfacade.cpp

Replace NULL with nullptr (C++11)

2020-05-07 07:24:29 +09:00

residue.cpp

Fix several potential integer overflow issues

2026-07-03 12:11:33 -04:00

ring.cpp

Fix another fuzz bug - if we find fewer rings than frj

2026-05-24 20:23:44 -04:00

rotamer.cpp

Refactor deprecated GetResolution to GetTorsionValues

2026-05-19 10:07:00 -04:00

rotor.cpp

Refactor to remove many internal deprecated warnings

2026-05-23 14:07:45 -04:00

snprintf.c

* src/snprintf.c: Update with declaration of GPL license in

2007-01-14 21:42:52 +00:00

snprintf.h

Docs...

2010-10-24 23:10:18 +00:00

spectrophore.cpp

refactor: remove MIN and MAX macros

2026-05-29 05:02:38 +09:00

strncasecmp.c

* include/iconv.h, src/formats/xml/iconv.h, src/strncasecmp.c: Fixed

2009-03-07 07:24:11 +00:00

tautomer.cpp

Merge branch 'master' of github.com:openbabel/openbabel into maybe_unused

2026-05-19 14:06:59 -04:00

tokenst.cpp

Replace NULL with nullptr (C++11)

2020-05-07 07:24:29 +09:00

transform.cpp

Replace NULL with nullptr (C++11)

2020-05-07 07:24:29 +09:00

typer.cpp

Convert recursion to an iterative loop to stop stack crash

2026-05-23 11:48:15 -04:00

zipstream.h

fix for multifile zip support

2015-06-14 15:47:51 -04:00

zipstreamimpl.h

Fix zip uncompression bug - use memmove if overlapping

2026-05-14 13:41:28 -04:00