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
Tag: compchem
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
Open Molecules 2025 (OMol25), a large-scale dataset composed of more than 100 million density functional theory (DFT) calculations at the ωB97M-V/def2-TZVPD level of theory, representing billions
I recently came across the Datagrok platform, whilst it is a data agnostic platform they have a very nice YouTube video covering Cheminformatics. There are
The release notes are here: https://www.scm.com/ams2025, and you can try for yourself (https://www.scm.com/free-trial/)
AmberTools25 (released on April 30, 2025) consists of the following major codes: AmberTools25 is available via conda https://ambermd.org/GetAmber.php#ambertools
I’ve written a comparison of various clustering tools including BitBirch. A recent preprint [DOI] has illustrated BitBIRCH Clustering Refinement Strategies. In this Application Note we
Programme A Day in the Life of a Chief Data Science Officer: Making Data-Driven Decisions in Drug Discovery Layla Hosseini-Gerami, Ignota Labs https://www.ignotalabs.ai Targeting the