[PyMOL] Wrong atomic type when molecules are saved into mol2

2017-11-14 Thread Célien Jacquemard - Employé
Hello, I'm using PyMOL 1.8.6.1 (64 bits) on a Linux distribution (CentOS 7). I used PyMOL API for CE alignment (protein and ligand) with a reference (target) protein. Then, I saved the aligned protein and ligand. Input and output format are mol2. However, I noticed that atomic types from arom

Re: [PyMOL] Wrong atomic type when molecules are saved into mol2

2017-11-14 Thread Thomas Holder
Hi Célien, In my understanding, since every aromatic carbon is sp2 hybridized, PyMOL's output is not wrong. The problem is that PyMOL only knows about delocalized bonds, it doesn't have a proper concept of aromaticity (doesn't implement Hückel's rule). For example you sometimes also see PyMOL's

[PyMOL] Pymol crashes

2017-11-14 Thread Dhalla, Davinder
Hi, I am trying to launch Pymol version 1.8.7.0. on my CentOS 7 OS. Everytime I try to launch it, it crashes with a message: /usr/bin/pymol: line 3: 19995 Segmentation fault (core dumped) "/usr/bin/python" "/usr/lib64/python2.7/site-packages/pymol/__init__.py" "$@" What should I do? Regards