From owner-chemistry@ccl.net Wed May 17 14:42:01 2023 From: "Andrew Dalke dalke|,|dalkescientific.com" To: CCL Subject: CCL: ANN: chemfp 4.1 Message-Id: <-54918-230517143928-13408-2aeQb10ZPiTJxXKXmUXz1g-#-server.ccl.net> X-Original-From: "Andrew Dalke" Date: Wed, 17 May 2023 14:39:27 -0400 Sent to CCL by: "Andrew Dalke" [dalke-.-dalkescientific.com] Hi everyone, I've just released chemfp 4.1. For a detailed description of what's new, see: https://chemfp.readthedocs.io/en/latest/whats_new_in_41.html Highlights are: CXSMILES file support, Numpy npz/SciPy sparse matrix support, Butina clustering, faster sphere exclusion, and fingerprint generation from CSV files containing structure. chemfp is a set of command-line tools and an extensive Python API for R&D involving cheminformatics fingerprints, with a focus on the needs of internal R&D projects. It can use any of OpenEye's OEChem, RDKit, Open Babel, and CDK to process structure files and generate fingerprints. It include components for high-performance similarity search, diversity selection, and clustering, Most of the features are available at no cost and without registration under the Base License Agreement. No-cost academic licensing for the entire product is also available. For more information see https://chemfp.com/ Best regards, Andrew Dalke dalke#%#dalkescientific.com From owner-chemistry@ccl.net Wed May 17 21:27:00 2023 From: "David Mazziotti damazz.:.rdmchem.com" To: CCL Subject: CCL: Quantum Chemistry Package 2023 for Maple Released! Message-Id: <-54919-230517212339-19633-FewUht2v7ZwC/PcAzCdp3A+/-server.ccl.net> X-Original-From: "David Mazziotti" Date: Wed, 17 May 2023 21:23:37 -0400 Sent to CCL by: "David Mazziotti" [damazz(a)rdmchem.com] Dear CCL Community, The team at RDMChem hopes that you are doing well. Today we are excited to announce the launch of the 2023 Edition of the Quantum Chemistry Package for Maple 2023! The Maple Quantum Chemistry Package 2023 provides a powerful, parallel platform for quantum chemistry calculations that directly integrates as an add-on package into the Maple 2023 environment. It is optimized for both research and education. The Add-on Package (also known as Toolbox) includes density functional theory and wave function methods as well as advanced two-electron reduced density matrix (2-RDM) theories. It is available on Windows, MacOS, and Linux. The 2023 Package has significant new features and enhancements including: New Subpackage for Quantum Computing Literature Search via 40+ Million Articles Fly-through Molecule Animations Custom Hamiltonians in Variational 2-RDM Geometries from SMILES Formulas Enhanced Editing of Molecular Plots Explore Enhancements throughout the Package For more information, please visit us at https://www.rdmchem.com We hope that you will enjoy using QCP 2023 in your research and teaching! Best wishes, Team at RDMChem May 17, 2023 https://www.rdmchem.com E-mail: contact_-_rdmchem.com Posted by David Mazziotti