Re: [Open Babel] How to install openbabel on Mac OS X?

2020-03-04 Thread Geoffrey Hutchison
> $ brew install open-babel > Warning: open-babel 3.0.0 is already installed and up-to-date > To reinstall 3.0.0, run `brew reinstall open-babel` … > $ pip3 install -U openbabel > Collecting openbabel > Using cached openbabel-2.4.1.tar.gz (74 kB) This is a bad idea. I haven't looked to see if

[Open Babel] Using Iterators in Python

2020-03-04 Thread bkp via OpenBabel-discuss
Pardon my ignorance (no experience in C++), but can someone please give examples of how to (in Python) iterate over bonds, angles, torsions, and rings and print out both the atoms involved and any relevant distance/angle values? How about pair distances in number of bonds? If non-trivial

[Open Babel] How to install openbabel on Mac OS X?

2020-03-04 Thread Peng Yu
I got the following error when I try to install openbabel. But I got errros in pip3. I also installed open-babel with brew. But it is based on python installed from homebrew? Could anybody let me know what is the correct way to install openbabel? (BTW, I want to avoid using conda if possible.)