Open Babel

openbabel:master

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  2. lp:openbabel
  3. master
Last commit made on 2022-09-22
Get this branch:
git clone -b master https://git.launchpad.net/openbabel

Branch merges

Branch information

Name:
master
Repository:
lp:openbabel

Recent commits

530dbfa... by Fredrik Wallner

Fix 338 (#2537)

* Make sure charge is read as int8 as in spec
Will not handle files from ChemDraw >=8.0 <8.06

* Fix typo in test

7702b2b... by Xiang Zhong <email address hidden>

update interface pybel.py (#2509)

* update interface pybel.py & testpybel.py

90df8dd... by Eisuke Kawashima <email address hidden>

Remove deprecated std::bind1st and std::binder1st (#2001)

b59ba6d... by Eisuke Kawashima <email address hidden>

Remove std::binary_function, which is removed in C++17 (#2464)

* refactor: do not use `std::binary_function`, which is removed in C++17

fix #2461

* refactor: regenerate scripts/R/examples/openbabelR/src/openbabel-R.cpp

e44c677... by Michael Blakey <email address hidden>

WLN Reader Additions (#2510)

* WLN Reader Additions

Added functionality for peri/poly fused rings. Small changes to allow more fused notation ring combinations. Small QOF changes for atom assignment and "locant" path definitions. Added support for major periodic table elements, Spiro and bridge ring support is minor but present. Combinations of cyclic unit merging now available on read

* Removed Working Header

- wln_nextmove.h which was a header working file for my own build

* std namespace corrections

removed std:: qualifier from std::isDigit() and std::isAlpha()

* Update wln-nextmove.cpp

* include the <cstdlib>

* Update wln-nextmove.cpp

* fixed case switch extension

* Iterator fixes - Failed GCC

a25d9c4... by Daniel Sabo <email address hidden>

Update obminimize help message & docs (#2519)

* obminimize: Include the "-o format" option in the help message

* Update the obminimize man page to match the current command line options

* Update obminimize.html to match the current command line options

0e922d0... by Geoff Hutchison <email address hidden>

Merge pull request #2521 from ghutchis/orca5-vibrations

Tweak vibration reading for Orca 5, which adds header lines

d3e5311... by Geoff Hutchison <email address hidden>

Tweak vibration reading for Orca 5, which adds header lines

Signed-off-by: Geoff Hutchison <email address hidden>

9b263a1... by Geoff Hutchison <email address hidden>

Merge pull request #2175 from e-kwsm/override

Add override keyword

9e64c70... by Geoff Hutchison <email address hidden>

Merge pull request #2002 from e-kwsm/OB_DEPRECATED

Add deprecated attribute