A while back I wrote a post on the problems with maintaining scientific software, this seemed to strike a chord and I got a lot
Tag: compchem
LigandExtractor can be used to find all ligands in a file from the PDB. In addition to finding all possible ligands, it annotates any problems
Remote direct memory access (RDMA) is direct memory access from the memory of one computer into that of another without involving either computer’s operating system. This permits high-throughput, low-latency memory access over
It is that time of the year when Royal Society of Chemistry membership forms arrive in the letterbox. Most people don’t join any of the
The excellent MayChemTools has been updated MayaChemTools is a growing collection of Perl and Python scripts, modules, and classes to support a variety of day-to-day computational discovery needs. The
Binding free energy calculations are challenging so always good to efforts in this area https://www.biorxiv.org/content/10.1101/2025.09.25.678545v1 We present BindFlow, a Python-based software for automated absolute binding
The ORCA Python Interface (OPI) is a Python library to create input and parse output of ORCA. It is designed as an open source community effort
When making selections from large datasets it is worth mentioning that as datasets get larger a simple random selection is often the best (and quickest)
Just got this email On Tue, Jul 8, 2025, 10:13 PM Jan Labanowski jasienku|a|gmail.com <owner-chemistry..ccl.net> wrote: Dear CCL Subscribers, CCL Closure With some melancholic feelings I need
Q-Chem 6.3 has been released — and it contains a number of updates The full release notes are here https://www.q-chem.com/explore/qc63/ Q-Chem provides a vast library