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Support reactions in Ruby swig wrapper

1

romanbsd

1. Dereference of a high value address in AOFORCE parser in expression 'lxIter = Lx.end() - xs.size(); lxIter->push_back' ``` ================================================================= ==153875==ERROR: AddressSanitizer: SEGV on unknown address (pc 0x55b3e10ad407 bp 0x7ffee02ae570...

tyler92

Fix stack-buffer-overflow for SMILES format parser

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This PR fixes two buffer overflows: 1. `smiles` heap buffer overflow via `_ptr` pointer (please find ASAN report below) 2. In expression `_hcount[atom->GetIdx() - 1];` in case of size of...

tyler92

hydrogen atom order in mol2 file

5

not sure if this is a bug, or a feature that's missing or that I just couldn't find it I used obabel ( up to version 2.4.1 ) to convert...

eisoab

New build: obgui failing

1

Getting the following error when running obgui in an Ubuntu install of OpenBabel-3.1.1 Gtk-CRITICAL gtk_box_gadget_distribute: assertion 'size >= 0' failed in GtkCheckButton I'm sure I screwed up installing either openbabel...

Javaslinger

could not set working directory in WSL

1

Hello, when I read a source file for OpenBabel from the Windows-WSL directory, like \\wsl.localhost\Ubuntu\home\miroi\work\projects OpenBabel complains 

miroi

Charges and radius not detected in pqr file

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Hello ## Environment Information Open Babel version: 3.1.1 in conda environment Operating system and version: Mac OS Tahoe 26.1 / Ubuntu 24.04.3 ## Expected Behavior Conversion of a pqr with...

lireo

C++17 Compliance: Add <ctime> to Fix Errors due to Strictness with GCC 12+

2

# Description This PR improves OpenBabel's forward compatibility by adding a missing header (`#include `) required for C++17 builds. Closes #2843 # The Problem Currently, `obutil.h` relies on `` for...

KunhuanLiu

**Is your feature request related to a problem? Please describe.** Yes, we are experiencing build failures due to compiler strictness in newer environments. # Context While OpenBabel defaults to C++11...

KunhuanLiu

Reading in PQR files in the python package results in print statement

1

## Environment Information Open Babel version: 3.1.0 Operating system and version: Windows 11, Python 3.12.10 ## Expected Behavior Loading the pqr as mol Object. ## Actual Behavior When I load...

Soulchemist97